├── .github └── workflows │ └── mkdocs-deploy.yml ├── .gitignore ├── .obsidian ├── app.json ├── appearance.json ├── community-plugins.json ├── core-plugins-migration.json ├── core-plugins.json ├── graph.json └── workspace.json ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── backups ├── cadd_vault_data_safe_11112024.xlsx └── cadd_vault_data_safe_20012025.xlsx ├── cadd_vault_data.csv ├── cadd_vault_data.xlsx ├── caddvault_medium.png ├── caddvault_medium.svg ├── docs ├── ADMET │ ├── Datasets.md │ └── Pretrained Models.md ├── Benchmark Datasets │ ├── ADMET.md │ ├── AI Co-folding.md │ ├── De Novo Generation.md │ ├── Docking and Scoring Function Benchmarks.md │ ├── Molecular Dynamics.md │ ├── Multiple endpoints.md │ └── Protein-Ligand Interaction.md ├── Binding Affinity Prediction │ └── Reviews.md ├── Bioinformatics │ └── Sequence Family Classification.md ├── CADD Challenges │ └── CADD Challenges.md ├── CONTRIBUTING.md ├── Chemical Space │ ├── Chemical Space Comparison.md │ ├── Chemical Space Search.md │ ├── Chemical library generation.md │ ├── Clustering.md │ ├── Diversity Determination.md │ ├── Reviews.md │ └── Visualisation.md ├── Cheminformatics │ ├── Chemical Format Translation.md │ ├── Chemical Formulas.md │ ├── Coordinates.md │ ├── General Tools.md │ ├── Java.md │ ├── Matched Molecular Pairs.md │ ├── NMR.md │ ├── PDB.md │ ├── Python.md │ ├── Reaction Tools.md │ ├── Reviews.md │ └── Workflow Managers.md ├── Clustering │ └── Clustering.md ├── Combinatorial Chemistry │ └── Combinatorial Chemistry.md ├── Compound Library Handling │ ├── Biopolymer handling.md │ ├── Clustering.md │ ├── Data splitting.md │ ├── Database Management.md │ ├── Library Filtering.md │ └── Molecule Preparation.md ├── Conformer Generation │ ├── Classical.md │ ├── ML+AI.md │ └── Reviews.md ├── Crystallography │ ├── Cryo-EM.md │ ├── Crystallography.md │ ├── Density Maps.md │ ├── Electron density quality.md │ └── Ligand Identification.md ├── DSTA cycle management │ └── DSTA cycle management.md ├── Data Management │ └── Comp Chem Data Management.md ├── Databases │ ├── Assay Data.md │ ├── Binding Sites.md │ ├── Chemical Probes.md │ ├── Chemical Reactions.md │ ├── Chemical.md │ ├── Commercial Libraries.md │ ├── Covalent Binders.md │ ├── Covalent.md │ ├── Docked Poses.md │ ├── Drug-target affinity.md │ ├── Drugs.md │ ├── GPCRs.md │ ├── Kinases.md │ ├── MD.md │ ├── ML-docking training.md │ ├── Make on Demand Libraries.md │ ├── Molecular Dynamics.md │ ├── Natural Products.md │ ├── PROTACs.md │ ├── Properties.md │ ├── Protein Sequences.md │ ├── Protein Structures.md │ ├── Protein Targets.md │ ├── Proteomics.md │ ├── Quantum Chemistry.md │ ├── Toxicity.md │ └── Virtual Libraries.md ├── Dataset Mining │ ├── Chemical.md │ └── Protein Structures.md ├── De Novo Generation │ ├── 3D.md │ ├── Active Learning.md │ ├── Benchmarks.md │ ├── Bioisosteres.md │ ├── Diffusion.md │ ├── Evolutionary.md │ ├── Flow Matching.md │ ├── Fragment-based.md │ ├── GAN.md │ ├── Graph.md │ ├── Human-in-the-loop.md │ ├── Language Model.md │ ├── Linker Generation.md │ ├── Monte Carlo Tree Seach.md │ ├── Multi-modal.md │ ├── Multiobjective.md │ ├── Other.md │ ├── Pharmacophore.md │ ├── Polypharmacology.md │ ├── RNN.md │ ├── Reinforcement Learning.md │ ├── Reviews.md │ ├── Scaffold Hopping.md │ ├── Shape-based.md │ ├── Target Aware De Novo Generation.md │ ├── Tools.md │ ├── Transformer.md │ └── Zero Shot.md ├── Decoy Generation │ └── Decoy Generation.md ├── Design of Experiments │ └── Design of Experiments.md ├── Dimensionality reduction │ ├── Dimensionality reduction.md │ └── Reviews.md ├── Drug-target affinity (DTA) prediction │ └── Drug-target affinity (DTA) prediction.md ├── Drug-target interaction (DTI) prediction │ └── Drug-target interaction (DTI) prediction.md ├── FBDD │ ├── FBDD.md │ ├── Fragment Growing.md │ ├── Fragment library generation.md │ ├── Linker Design.md │ └── Tools.md ├── General Tools │ └── Python Libraries.md ├── HTS Analysis │ └── HTS Analysis.md ├── Intellectual Property │ └── Intellectual Property.md ├── Ligand-based Virtual Screening │ ├── 2D.md │ ├── 3D.md │ ├── Alignement.md │ ├── Color Similarity.md │ ├── Electrostatic Similarity.md │ ├── GPU.md │ ├── Hybrid.md │ ├── Precomputed Libraries.md │ ├── Shape Similarity.md │ └── Similarity calculations.md ├── ML+AI │ ├── Active Learning.md │ ├── Automatic Model Selection.md │ ├── Courses.md │ ├── Federated Learning.md │ ├── Few shot learning.md │ ├── Foundational Models.md │ ├── Important Papers.md │ ├── Interactive Modelling.md │ ├── ML Models.md │ ├── ML+AI frameworks for chemistry.md │ ├── Other.md │ ├── Reviews.md │ └── Synthetic Data Generation.md ├── Molecular Dynamics │ ├── Automated Workflows.md │ ├── Coarse-Grained.md │ ├── Databases.md │ ├── Forcefields.md │ ├── Free Energy Calculations.md │ ├── Generation of biomolecular environment.md │ ├── Implicit Solvation.md │ ├── Ligand topology generation.md │ ├── ML Potentials.md │ ├── MMGBSA + MMPBSA.md │ ├── Metadynamics.md │ ├── Molecular Dynamics Engines.md │ ├── Parametrization.md │ ├── Residence Time.md │ ├── Tools.md │ └── Tutorials.md ├── Molecule Representations │ ├── Algebraic.md │ ├── Binary.md │ ├── Descriptors.md │ ├── Fingerprints.md │ ├── Hybrid.md │ ├── ML+AI.md │ ├── Other Representations.md │ ├── Strings.md │ ├── Vector.md │ └── Wrappers for several representations.md ├── Optical Structure Recognition │ └── Optical Structure Recognition.md ├── Other │ └── Other.md ├── Pharmacophore │ └── Pharmacophore.md ├── Plugins │ ├── Chimera.md │ └── PyMol.md ├── Pricing │ └── Pricing.md ├── Property Prediction │ ├── Benchmarks.md │ ├── Guides.md │ ├── ML+AI.md │ ├── Pre-trained Models.md │ ├── Pretrained Models.md │ ├── QSAR|QSPR.md │ └── Representation Learning.md ├── Protein Generation │ └── Protein Pocket Generation.md ├── Protein Structure │ ├── Allosteric Interactions.md │ ├── Binding Site Alignement.md │ ├── Binding Site Prediction.md │ ├── Binding Site Similarity.md │ ├── Conformational Ensemble Analysis.md │ ├── Conformational Ensemble Generation.md │ ├── Databases.md │ ├── Homology Modelling.md │ ├── Loop Modelling.md │ ├── ML Structure Prediction.md │ ├── Other.md │ ├── Protein-Protein Docking.md │ ├── Protein-Protein Interactions.md │ ├── Protein-binding.md │ ├── Protonation.md │ ├── Quality.md │ ├── Sequence Alignment.md │ ├── Structure Manipulation Librairies.md │ ├── Structure Refinement.md │ ├── Tunnels and Channels.md │ └── Water Prediction.md ├── Quantum Chemistry │ ├── Quantum Chemistry.md │ ├── Reaction Tools.md │ └── Reviews.md ├── Resources │ ├── Blogs.md │ ├── Books.md │ ├── Courses.md │ ├── Other Resources.md │ └── Reviews.md ├── Structure-based Virtual Screening │ ├── Docking Pose Processing.md │ ├── Docking Score Prediction.md │ ├── Docking.md │ ├── Ensemble Docking.md │ ├── General Methods.md │ ├── ML+AI.md │ ├── Performance Metrics.md │ ├── Scoring Functions.md │ └── Surface matching.md ├── Synthesis │ ├── Reaction Formats.md │ ├── Reaction Optimization.md │ ├── Retrosynthesis Prediction.md │ ├── Synthesis Planning Software.md │ ├── Synthesisable Analog Generation.md │ └── Synthetic Accessibility Score.md ├── Target Identification │ ├── Reviews.md │ └── Target identification.md ├── VS Workflows │ ├── Database.md │ ├── Fragment-based.md │ ├── Full Workflows.md │ ├── Guides.md │ └── Workflow Calibration + Optimisation.md ├── Visualization Tools │ ├── 3D visualization tools.md │ ├── Binding + Docking Poses.md │ ├── Biology + Medicine.md │ ├── Chemistry.md │ ├── Drug Screening Data.md │ ├── General Plotting.md │ ├── Interactive Plots.md │ ├── MD Simulations.md │ ├── Other.md │ ├── Protein Sequences.md │ ├── SDF files.md │ └── Virtual Screening.md ├── Workflow schedulers │ └── Workflow schedulers.md ├── images │ └── caddvault_white_logo.svg └── index.md ├── mkdocs.yml ├── processed_cadd_vault_data.csv ├── requirements.txt ├── scripts ├── __pycache__ │ ├── generator.cpython-310.pyc │ ├── models.cpython-310.pyc │ └── services.cpython-310.pyc ├── cli.py ├── generator.py ├── models.py └── services.py ├── site ├── 404.html ├── ADMET │ ├── Datasets │ │ └── index.html │ └── Pretrained Models │ │ └── index.html ├── Benchmark Datasets │ ├── ADMET │ │ └── index.html │ ├── AI Co-folding │ │ └── index.html │ ├── De Novo Generation │ │ └── index.html │ ├── Docking and Scoring Function Benchmarks │ │ └── index.html │ ├── Molecular Dynamics │ │ └── index.html │ ├── Multiple endpoints │ │ └── index.html │ └── Protein-Ligand Interaction │ │ └── index.html ├── Binding Affinity Prediction │ └── Reviews │ │ └── index.html ├── Bioinformatics │ └── Sequence Family Classification │ │ └── index.html ├── CADD Challenges │ └── CADD Challenges │ │ └── index.html ├── CONTRIBUTING │ └── index.html ├── Chemical Space │ ├── Chemical Space Comparison │ │ └── index.html │ ├── Chemical Space Search │ │ └── index.html │ ├── Chemical library generation │ │ └── index.html │ ├── Clustering │ │ └── index.html │ ├── Diversity Determination │ │ └── index.html │ ├── Reviews │ │ └── index.html │ └── Visualisation │ │ └── index.html ├── Cheminformatics │ ├── Chemical Format Translation │ │ └── index.html │ ├── Chemical Formulas │ │ └── index.html │ ├── Coordinates │ │ └── index.html │ ├── General Tools │ │ └── index.html │ ├── Java │ │ └── index.html │ ├── Matched Molecular Pairs │ │ └── index.html │ ├── NMR │ │ └── index.html │ ├── PDB │ │ └── index.html │ ├── Python │ │ └── index.html │ ├── Reaction Tools │ │ └── index.html │ ├── Reviews │ │ └── index.html │ └── Workflow Managers │ │ └── index.html ├── Clustering │ └── Clustering │ │ └── index.html ├── Combinatorial Chemistry │ └── Combinatorial Chemistry │ │ └── index.html ├── Compound Library Handling │ ├── Biopolymer handling │ │ └── index.html │ ├── Clustering │ │ └── index.html │ ├── Data splitting │ │ └── index.html │ ├── Database Management │ │ └── index.html │ ├── Library Filtering │ │ └── index.html │ └── Molecule Preparation │ │ └── index.html ├── Conformer Generation │ ├── Classical │ │ └── index.html │ ├── ML+AI │ │ └── index.html │ └── Reviews │ │ └── index.html ├── Crystallography │ ├── Cryo-EM │ │ └── index.html │ ├── Crystallography │ │ └── index.html │ ├── Density Maps │ │ └── index.html │ ├── Electron density quality │ │ └── index.html │ └── Ligand Identification │ │ └── index.html ├── DSTA cycle management │ └── DSTA cycle management │ │ └── index.html ├── Data Management │ └── Comp Chem Data Management │ │ └── index.html ├── Databases │ ├── Assay Data │ │ └── index.html │ ├── Binding Sites │ │ └── index.html │ ├── Chemical Probes │ │ └── index.html │ ├── Chemical Reactions │ │ └── index.html │ ├── Chemical │ │ └── index.html │ ├── Commercial Libraries │ │ └── index.html │ ├── Covalent Binders │ │ └── index.html │ ├── Covalent │ │ └── index.html │ ├── Docked Poses │ │ └── index.html │ ├── Drug-target affinity │ │ └── index.html │ ├── Drugs │ │ └── index.html │ ├── GPCRs │ │ └── index.html │ ├── Kinases │ │ └── index.html │ ├── MD │ │ └── index.html │ ├── ML-docking training │ │ └── index.html │ ├── Make on Demand Libraries │ │ └── index.html │ ├── Molecular Dynamics │ │ └── index.html │ ├── Natural Products │ │ └── index.html │ ├── PROTACs │ │ └── index.html │ ├── Properties │ │ └── index.html │ ├── Protein Sequences │ │ └── index.html │ ├── Protein Structures │ │ └── index.html │ ├── Protein Targets │ │ └── index.html │ ├── Proteomics │ │ └── index.html │ ├── Quantum Chemistry │ │ └── index.html │ ├── Toxicity │ │ └── index.html │ └── Virtual Libraries │ │ └── index.html ├── Dataset Mining │ ├── Chemical │ │ └── index.html │ └── Protein Structures │ │ └── index.html ├── De Novo Generation │ ├── 3D │ │ └── index.html │ ├── Active Learning │ │ └── index.html │ ├── Benchmarks │ │ └── index.html │ ├── Bioisosteres │ │ └── index.html │ ├── Diffusion │ │ └── index.html │ ├── Evolutionary │ │ └── index.html │ ├── Flow Matching │ │ └── index.html │ ├── Fragment-based │ │ └── index.html │ ├── GAN │ │ └── index.html │ ├── Graph │ │ └── index.html │ ├── Human-in-the-loop │ │ └── index.html │ ├── Language Model │ │ └── index.html │ ├── Linker Generation │ │ └── index.html │ ├── Monte Carlo Tree Seach │ │ └── index.html │ ├── Multi-modal │ │ └── index.html │ ├── Multiobjective │ │ └── index.html │ ├── Other │ │ └── index.html │ ├── Pharmacophore │ │ └── index.html │ ├── Polypharmacology │ │ └── index.html │ ├── RNN │ │ └── index.html │ ├── Reinforcement Learning │ │ └── index.html │ ├── Reviews │ │ └── index.html │ ├── Scaffold Hopping │ │ └── index.html │ ├── Shape-based │ │ └── index.html │ ├── Target Aware De Novo Generation │ │ └── index.html │ ├── Tools │ │ └── index.html │ ├── Transformer │ │ └── index.html │ └── Zero Shot │ │ └── index.html ├── Decoy Generation │ └── Decoy Generation │ │ └── index.html ├── Design of Experiments │ └── Design of Experiments │ │ └── index.html ├── Dimensionality reduction │ ├── Dimensionality reduction │ │ └── index.html │ └── Reviews │ │ └── index.html ├── Drug-target affinity (DTA) prediction │ └── Drug-target affinity (DTA) prediction │ │ └── index.html ├── Drug-target interaction (DTI) prediction │ └── Drug-target interaction (DTI) prediction │ │ └── index.html ├── FBDD │ ├── FBDD │ │ └── index.html │ ├── Fragment Growing │ │ └── index.html │ ├── Fragment library generation │ │ └── index.html │ ├── Linker Design │ │ └── index.html │ └── Tools │ │ └── index.html ├── General Tools │ └── Python Libraries │ │ └── index.html ├── HTS Analysis │ └── HTS Analysis │ │ └── index.html ├── Intellectual Property │ └── Intellectual Property │ │ └── index.html ├── Ligand-based Virtual Screening │ ├── 2D │ │ └── index.html │ ├── 3D │ │ └── index.html │ ├── Alignement │ │ └── index.html │ ├── Color Similarity │ │ └── index.html │ ├── Electrostatic Similarity │ │ └── index.html │ ├── GPU │ │ └── index.html │ ├── Hybrid │ │ └── index.html │ ├── Precomputed Libraries │ │ └── index.html │ ├── Shape Similarity │ │ └── index.html │ └── Similarity calculations │ │ └── index.html ├── ML+AI │ ├── Active Learning │ │ └── index.html │ ├── Automatic Model Selection │ │ └── index.html │ ├── Courses │ │ └── index.html │ ├── Federated Learning │ │ └── index.html │ ├── Few shot learning │ │ └── index.html │ ├── Foundational Models │ │ └── index.html │ ├── Important Papers │ │ └── index.html │ ├── Interactive Modelling │ │ └── index.html │ ├── ML Models │ │ └── index.html │ ├── ML+AI frameworks for chemistry │ │ └── index.html │ ├── Other │ │ └── index.html │ ├── Reviews │ │ └── index.html │ └── Synthetic Data Generation │ │ └── index.html ├── Molecular Dynamics │ ├── Automated Workflows │ │ └── index.html │ ├── Coarse-Grained │ │ └── index.html │ ├── Databases │ │ └── index.html │ ├── Forcefields │ │ └── index.html │ ├── Free Energy Calculations │ │ └── index.html │ ├── Generation of biomolecular environment │ │ └── index.html │ ├── Implicit Solvation │ │ └── index.html │ ├── Ligand topology generation │ │ └── index.html │ ├── ML Potentials │ │ └── index.html │ ├── MMGBSA + MMPBSA │ │ └── index.html │ ├── Metadynamics │ │ └── index.html │ ├── Molecular Dynamics Engines │ │ └── index.html │ ├── Parametrization │ │ └── index.html │ ├── Residence Time │ │ └── index.html │ ├── Tools │ │ └── index.html │ └── Tutorials │ │ └── index.html ├── Molecule Representations │ ├── Algebraic │ │ └── index.html │ ├── Binary │ │ └── index.html │ ├── Descriptors │ │ └── index.html │ ├── Fingerprints │ │ └── index.html │ ├── Hybrid │ │ └── index.html │ ├── ML+AI │ │ └── index.html │ ├── Other Representations │ │ └── index.html │ ├── Strings │ │ └── index.html │ ├── Vector │ │ └── index.html │ └── Wrappers for several representations │ │ └── index.html ├── Optical Structure Recognition │ └── Optical Structure Recognition │ │ └── index.html ├── Other │ └── Other │ │ └── index.html ├── Pharmacophore │ └── Pharmacophore │ │ └── index.html ├── Plugins │ ├── Chimera │ │ └── index.html │ └── PyMol │ │ └── index.html ├── Pricing │ └── Pricing │ │ └── index.html ├── Property Prediction │ ├── Benchmarks │ │ └── index.html │ ├── Guides │ │ └── index.html │ ├── ML+AI │ │ └── index.html │ ├── Pre-trained Models │ │ └── index.html │ ├── Pretrained Models │ │ └── index.html │ ├── QSAR|QSPR │ │ └── index.html │ └── Representation Learning │ │ └── index.html ├── Protein Generation │ └── Protein Pocket Generation │ │ └── index.html ├── Protein Structure │ ├── Allosteric Interactions │ │ └── index.html │ ├── Binding Site Alignement │ │ └── index.html │ ├── Binding Site Prediction │ │ └── index.html │ ├── Binding Site Similarity │ │ └── index.html │ ├── Conformational Ensemble Analysis │ │ └── index.html │ ├── Conformational Ensemble Generation │ │ └── index.html │ ├── Databases │ │ └── index.html │ ├── Homology Modelling │ │ └── index.html │ ├── Loop Modelling │ │ └── index.html │ ├── ML Structure Prediction │ │ └── index.html │ ├── Other │ │ └── index.html │ ├── Protein-Protein Docking │ │ └── index.html │ ├── Protein-Protein Interactions │ │ └── index.html │ ├── Protein-binding │ │ └── index.html │ ├── Protonation │ │ └── index.html │ ├── Quality │ │ └── index.html │ ├── Sequence Alignment │ │ └── index.html │ ├── Structure Manipulation Librairies │ │ └── index.html │ ├── Structure Refinement │ │ └── index.html │ ├── Tunnels and Channels │ │ └── index.html │ └── Water Prediction │ │ └── index.html ├── Quantum Chemistry │ ├── Quantum Chemistry │ │ └── index.html │ ├── Reaction Tools │ │ └── index.html │ └── Reviews │ │ └── index.html ├── Resources │ ├── Blogs │ │ └── index.html │ ├── Books │ │ └── index.html │ ├── Courses │ │ └── index.html │ ├── Other Resources │ │ └── index.html │ └── Reviews │ │ └── index.html ├── Structure-based Virtual Screening │ ├── Docking Pose Processing │ │ └── index.html │ ├── Docking Score Prediction │ │ └── index.html │ ├── Docking │ │ └── index.html │ ├── Ensemble Docking │ │ └── index.html │ ├── General Methods │ │ └── index.html │ ├── ML+AI │ │ └── index.html │ ├── Performance Metrics │ │ └── index.html │ ├── Scoring Functions │ │ └── index.html │ └── Surface matching │ │ └── index.html ├── Synthesis │ ├── Reaction Formats │ │ └── index.html │ ├── Reaction Optimization │ │ └── index.html │ ├── Retrosynthesis Prediction │ │ └── index.html │ ├── Synthesis Planning Software │ │ └── index.html │ ├── Synthesisable Analog Generation │ │ └── index.html │ └── Synthetic Accessibility Score │ │ └── index.html ├── Target Identification │ ├── Reviews │ │ └── index.html │ └── Target identification │ │ └── index.html ├── VS Workflows │ ├── Database │ │ └── index.html │ ├── Fragment-based │ │ └── index.html │ ├── Full Workflows │ │ └── index.html │ ├── Guides │ │ └── index.html │ └── Workflow Calibration + Optimisation │ │ └── index.html ├── Visualization Tools │ ├── 3D visualization tools │ │ └── index.html │ ├── Binding + Docking Poses │ │ └── index.html │ ├── Biology + Medicine │ │ └── index.html │ ├── Chemistry │ │ └── index.html │ ├── Drug Screening Data │ │ └── index.html │ ├── General Plotting │ │ └── index.html │ ├── Interactive Plots │ │ └── index.html │ ├── MD Simulations │ │ └── index.html │ ├── Other │ │ └── index.html │ ├── Protein Sequences │ │ └── index.html │ ├── SDF files │ │ └── index.html │ └── Virtual Screening │ │ └── index.html ├── Workflow schedulers │ └── Workflow schedulers │ │ └── index.html ├── assets │ ├── external │ │ ├── fonts.googleapis.com │ │ │ └── css.dcfa0169.css │ │ ├── fonts.gstatic.com │ │ │ └── s │ │ │ │ ├── quicksand │ │ │ │ └── v31 │ │ │ │ │ ├── 6xKtdSZaM9iE8KbpRA_hJFQNcOM.woff2 │ │ │ │ │ ├── 6xKtdSZaM9iE8KbpRA_hJVQNcOM.woff2 │ │ │ │ │ └── 6xKtdSZaM9iE8KbpRA_hK1QN.woff2 │ │ │ │ └── robotomono │ │ │ │ └── v23 │ │ │ │ ├── L0xTDF4xlVMF-BfR8bXMIhJHg45mwgGEFl0_3vrtSM1J-gEPT5Ese6hmHSV0mf0h.woff2 │ │ │ │ ├── L0xTDF4xlVMF-BfR8bXMIhJHg45mwgGEFl0_3vrtSM1J-gEPT5Ese6hmHSZ0mf0h.woff2 │ │ │ │ ├── L0xTDF4xlVMF-BfR8bXMIhJHg45mwgGEFl0_3vrtSM1J-gEPT5Ese6hmHSd0mf0h.woff2 │ │ │ │ ├── L0xTDF4xlVMF-BfR8bXMIhJHg45mwgGEFl0_3vrtSM1J-gEPT5Ese6hmHSh0mQ.woff2 │ │ │ │ ├── L0xTDF4xlVMF-BfR8bXMIhJHg45mwgGEFl0_3vrtSM1J-gEPT5Ese6hmHSt0mf0h.woff2 │ │ │ │ ├── L0xTDF4xlVMF-BfR8bXMIhJHg45mwgGEFl0_3vrtSM1J-gEPT5Ese6hmHSx0mf0h.woff2 │ │ │ │ ├── L0xdDF4xlVMF-BfR8bXMIjhOsXG-q2oeuFoqFrlnAIe2Imhk1T8rbociImtElOUlYIw.woff2 │ │ │ │ ├── L0xdDF4xlVMF-BfR8bXMIjhOsXG-q2oeuFoqFrlnAIe2Imhk1T8rbociImtEleUlYIw.woff2 │ │ │ │ ├── L0xdDF4xlVMF-BfR8bXMIjhOsXG-q2oeuFoqFrlnAIe2Imhk1T8rbociImtEluUlYIw.woff2 │ │ │ │ ├── L0xdDF4xlVMF-BfR8bXMIjhOsXG-q2oeuFoqFrlnAIe2Imhk1T8rbociImtEm-Ul.woff2 │ │ │ │ ├── L0xdDF4xlVMF-BfR8bXMIjhOsXG-q2oeuFoqFrlnAIe2Imhk1T8rbociImtEmOUlYIw.woff2 │ │ │ │ └── L0xdDF4xlVMF-BfR8bXMIjhOsXG-q2oeuFoqFrlnAIe2Imhk1T8rbociImtEn-UlYIw.woff2 │ │ ├── img.shields.io │ │ │ ├── badge │ │ │ │ ├── Code-Repository-blue.2cc72723.svg │ │ │ │ ├── Impact_Factor-1.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-1.3ad3e1ec.60-purple.svg │ │ │ │ ├── Impact_Factor-1.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-11.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-11.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-12.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-12.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-13.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-13.3ad3e1ec.30-purple.svg │ │ │ │ ├── Impact_Factor-14.3ad3e1ec.30-purple.svg │ │ │ │ ├── Impact_Factor-14.3ad3e1ec.40-purple.svg │ │ │ │ ├── Impact_Factor-14.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-16.3ad3e1ec.40-purple.svg │ │ │ │ ├── Impact_Factor-16.3ad3e1ec.60-purple.svg │ │ │ │ ├── Impact_Factor-16.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-18.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-19.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-19.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.30-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.40-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.60-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-2.3ad3e1ec.90-purple.svg │ │ │ │ ├── Impact_Factor-20.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.40-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-3.3ad3e1ec.90-purple.svg │ │ │ │ ├── Impact_Factor-33.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-36.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.30-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.40-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-4.3ad3e1ec.90-purple.svg │ │ │ │ ├── Impact_Factor-44.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-5.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-5.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-5.3ad3e1ec.60-purple.svg │ │ │ │ ├── Impact_Factor-5.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-5.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-5.3ad3e1ec.90-purple.svg │ │ │ │ ├── Impact_Factor-50.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.30-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.40-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.70-purple.svg │ │ │ │ ├── Impact_Factor-6.3ad3e1ec.80-purple.svg │ │ │ │ ├── Impact_Factor-7.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-7.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-7.3ad3e1ec.20-purple.svg │ │ │ │ ├── Impact_Factor-7.3ad3e1ec.50-purple.svg │ │ │ │ ├── Impact_Factor-7.3ad3e1ec.60-purple.svg │ │ │ │ ├── Impact_Factor-8.3ad3e1ec.10-purple.svg │ │ │ │ ├── Impact_Factor-9.3ad3e1ec.00-purple.svg │ │ │ │ ├── Impact_Factor-9.3ad3e1ec.40-purple.svg │ │ │ │ ├── Publication-Citations:0-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:10-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:100-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:101-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1010-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:102-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1021-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1029-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:103-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:10395-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:104-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:105-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:106-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:107-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1072-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:108-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:109-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:11-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1104-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:112-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:115-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1154-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:116-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:1168-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:118-blue.a034c2c2.svg │ │ │ │ ├── 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├── Publication-Citations:51-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:511-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:51887-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:52-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:528-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:53-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:531-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:54-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:545-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:55-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:553-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:56-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:57-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:572-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:58-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:581-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:589-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:59-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:5926-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:5965-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:598-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:6-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:60-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:61-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:6482-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:65-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:66-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:67-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:670-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:6757-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:68-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:69-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:6964-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:697-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:7-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:70-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:707-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:71-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:7181-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:72-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:73-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:7365-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:74-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:743-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:75-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:78-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:791-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:8-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:81-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:82-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:83-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:84-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:843-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:8432-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:85-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:856-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:86-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:880-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:89-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:892-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:898-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:9-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:90-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:903-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:913-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:94-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:95-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:96-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:973-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:98-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:9834-blue.a034c2c2.svg │ │ │ │ ├── Publication-Citations:99-blue.a034c2c2.svg │ │ │ │ └── Webserver-online-brightgreen.fd30ac9f.svg │ │ │ └── github │ │ │ │ ├── last-commit.7ca78766.svg │ │ │ │ ├── last-commit │ │ │ │ ├── 67520 │ │ │ │ │ └── D-CyPre.7ca78766.svg │ │ │ │ ├── 19990210nd │ │ │ │ │ └── Durian.7ca78766.svg │ │ │ │ ├── 5AGE-zhang │ │ │ │ │ └── TocoDecoy.7ca78766.svg │ │ │ │ ├── ACE-KAIST │ │ │ │ │ ├── DeepICL.7ca78766.svg │ │ │ │ │ ├── PIGNet.7ca78766.svg │ │ │ │ │ └── PIGNet2.7ca78766.svg │ │ │ │ ├── AITRICS │ │ │ │ │ └── FREED.7ca78766.svg │ │ │ │ ├── ASK-Berkeley │ │ │ │ │ └── BADGER-SBDD.7ca78766.svg │ │ │ │ ├── ATOMScience-org │ │ │ │ │ └── AMPL.7ca78766.svg │ │ │ │ ├── AaronFeller │ │ │ │ │ └── RoseTTAFold-All-Atom │ │ │ │ │ │ └── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ ├── Abdelazim-Abdelgawwad │ │ │ │ │ └── easyPARM.7ca78766.svg │ │ │ │ ├── Abdulk084 │ │ │ │ │ └── CardioTox.7ca78766.svg │ │ │ │ ├── Acellera │ │ │ │ │ ├── htmd.7ca78766.svg │ │ │ │ │ └── quantumbind_rbfe.7ca78766.svg │ │ │ │ ├── Actelion │ │ │ │ │ └── openchemlib.7ca78766.svg │ │ │ │ ├── AgnostiqHQ │ │ │ │ │ └── covalent.7ca78766.svg │ │ │ │ ├── AlanHassen │ │ │ │ │ └── led3score.7ca78766.svg │ │ │ │ ├── Albert-Lau-Lab │ │ │ │ │ └── tactics_protein_analysis.7ca78766.svg │ │ │ │ ├── AlexanderKroll │ │ │ │ │ └── ProSmith.7ca78766.svg │ │ │ │ ├── Amber-MD │ │ │ │ │ └── pytraj.7ca78766.svg │ │ │ │ ├── Ambuj-UF │ │ │ │ │ └── APOP.7ca78766.svg │ │ │ │ ├── AndersJing │ │ │ │ │ └── RaptorX-Single.7ca78766.svg │ │ │ │ ├── AngelRuizMoreno │ │ │ │ │ └── ConcensusPharmacophore │ │ │ │ │ │ └── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ └── tutorials │ │ │ │ │ │ └── ConsensusPharmacophore.7ca78766.ipynb.svg │ │ │ │ ├── AspirinCode │ │ │ │ │ └── awesome-AI4MolConformation-MD.7ca78766.svg │ │ │ │ ├── AtilMohAmine │ │ │ │ │ └── QSAR-Bioactivity-Predictor.7ca78766.svg │ │ │ │ ├── BalytskyiJaroslaw │ │ │ │ │ └── RAPID-Net.7ca78766.svg │ │ │ │ ├── BaoJingxiao │ │ │ │ │ └── APBScore.7ca78766.svg │ │ │ │ ├── BenevolentAI │ │ │ │ │ └── guacamol.7ca78766.svg │ │ │ │ ├── Bhattacharya-Lab │ │ │ │ │ └── RNAbpFlow.7ca78766.svg │ │ │ │ ├── BioPandas │ │ │ │ │ └── biopandas.7ca78766.svg │ │ │ │ ├── BioSystemsUM │ │ │ │ │ └── DeepMol.7ca78766.svg │ │ │ │ ├── BioinfoMachineLearning │ │ │ │ │ ├── FlowDock.7ca78766.svg │ │ │ │ │ ├── PoseBench.7ca78766.svg │ │ │ │ │ └── bio-diffusion.7ca78766.svg │ │ │ │ ├── Bombtsti │ │ │ │ │ └── PG-DERN.7ca78766.svg │ │ │ │ ├── BrooksResearchGroup-UM │ │ │ │ │ └── FASTDock.7ca78766.svg │ │ │ │ ├── BruningLab │ │ │ │ │ └── warpDOCK.7ca78766.svg │ │ │ │ ├── BrynMarieR │ │ │ │ │ └── CovCysPredictor.7ca78766.svg │ │ │ │ ├── CAODH │ │ │ │ │ ├── EquiScore.7ca78766.svg │ │ │ │ │ └── SurfDock.7ca78766.svg │ │ │ │ ├── CDDLeiden │ │ │ │ │ ├── DrugEx.7ca78766.svg │ │ │ │ │ ├── IMERGE-FEP.7ca78766.svg │ │ │ │ │ ├── PCMol.7ca78766.svg │ │ │ │ │ └── QSPRpred.7ca78766.svg │ │ │ │ ├── CLMFAP │ │ │ │ │ └── CLMFAP.7ca78766.svg │ │ │ │ ├── CMACH508 │ │ │ │ │ ├── AlphaDrug.7ca78766.svg │ │ │ │ │ └── KGDiff.7ca78766.svg │ │ │ │ ├── CNDOTA │ │ │ │ │ └── ParetoDrug.7ca78766.svg │ │ │ │ ├── CQ-zhang-2016 │ │ │ │ │ └── Rag2Mol.7ca78766.svg │ │ │ │ ├── CRIPAC-DIG │ │ │ │ │ └── Pin-Tuning.7ca78766.svg │ │ │ │ ├── CSUBioGroup │ │ │ │ │ ├── GraphscoreDTA.7ca78766.svg │ │ │ │ │ ├── PGMG.7ca78766.svg │ │ │ │ │ ├── StackCPA.7ca78766.svg │ │ │ │ │ └── TransScore.7ca78766.svg │ │ │ │ ├── Caflisch-Group │ │ │ │ │ └── AutoCouple_Python-based.7ca78766.svg │ │ │ │ ├── CamilaClemente │ │ │ │ │ └── FrustraPocket.7ca78766.svg │ │ │ │ ├── Carlssonlab │ │ │ │ │ └── conformalpredictor.7ca78766.svg │ │ │ │ ├── ChatMol │ │ │ │ │ └── ChatMol.7ca78766.svg │ │ │ │ ├── ChenSikang │ │ │ │ │ └── ClusterX.7ca78766.svg │ │ │ │ ├── Chertuion │ │ │ │ │ └── CHiMoGNN.7ca78766.svg │ │ │ │ ├── Chinafor │ │ │ │ │ └── PETrans.7ca78766.svg │ │ │ │ ├── Chokyotager │ │ │ │ │ ├── BIND.7ca78766.svg │ │ │ │ │ └── NotYetAnotherNightshade.7ca78766.svg │ │ │ │ ├── ComputArtCMCG │ │ │ │ │ └── PLANET.7ca78766.svg │ │ │ │ ├── DIFACQUIM │ │ │ │ │ ├── ECIF.7ca78766.svg │ │ │ │ │ └── Natural-products-subsets-generation.7ca78766.svg │ │ │ │ ├── DS3Lab │ │ │ │ │ └── RosENet │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── DavidMcDonald1993 │ │ │ │ │ └── cobdock.7ca78766.svg │ │ │ │ ├── DeepDriveMD │ │ │ │ │ └── DeepDriveMD-pipeline.7ca78766.svg │ │ │ │ ├── DeepGraphLearning │ │ │ │ │ ├── ConfGF.7ca78766.svg │ │ │ │ │ └── torchdrug.7ca78766.svg │ │ │ │ ├── DeltaGroupNJUPT │ │ │ │ │ └── Vina-GPU-2.7ca78766.0.svg │ │ │ │ ├── DirectMolecularConfGen │ │ │ │ │ └── DMCG.7ca78766.svg │ │ │ │ ├── Discngine │ │ │ │ │ └── fpocket.7ca78766.svg │ │ │ │ ├── DrrDom │ │ │ │ │ ├── crem.7ca78766.svg │ │ │ │ │ ├── pmapper.7ca78766.svg │ │ │ │ │ └── rdkit-scripts.7ca78766.svg │ │ │ │ ├── EBjerrum │ │ │ │ │ └── scikit-mol.7ca78766.svg │ │ │ │ ├── ELELAB │ │ │ │ │ └── PDBminer.7ca78766.svg │ │ │ │ ├── ETHmodlab │ │ │ │ │ ├── dragonfly_gen.7ca78766.svg │ │ │ │ │ └── seqm_scoring.7ca78766.svg │ │ │ │ ├── Edapinenut │ │ │ │ │ └── CBGBench.7ca78766.svg │ │ │ │ ├── Entroforce │ │ │ │ │ └── Hess.7ca78766.svg │ │ │ │ ├── Et9797 │ │ │ │ │ └── confgen-webapp.7ca78766.svg │ │ │ │ ├── EtienneReboul │ │ │ │ │ └── ClearSMILES.7ca78766.svg │ │ │ │ ├── ExcitedStates │ │ │ │ │ └── qfit-3.7ca78766.0.svg │ │ │ │ ├── Exscientia │ │ │ │ │ ├── molflux.7ca78766.svg │ │ │ │ │ └── plif_validity.7ca78766.svg │ │ │ │ ├── FIFI-VS │ │ │ │ │ └── FIFI-FP.7ca78766.svg │ │ │ │ ├── FatimaNoor74 │ │ │ │ │ └── VirtuDockDL.7ca78766.svg │ │ │ │ ├── GBLille │ │ │ │ │ ├── AFmassive.7ca78766.svg │ │ │ │ │ └── MassiveFold.7ca78766.svg │ │ │ │ ├── GHeinzelmann │ │ │ │ │ └── BAT.7ca78766.py.svg │ │ │ │ ├── GIST-CSBL │ │ │ │ │ └── DeepConv-DTI.7ca78766.svg │ │ │ │ ├── GLambard │ │ │ │ │ └── Molecules_Dataset_Collection.ffe66e1e.svg │ │ │ │ ├── GMdSilva │ │ │ │ │ └── gms_natcomms_1705932980_data.7ca78766.svg │ │ │ │ ├── Gervasiolab │ │ │ │ │ └── OpenBPMD │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── GilsonLabUCSD │ │ │ │ │ └── pAPRika.7ca78766.svg │ │ │ │ ├── HBioquant │ │ │ │ │ └── DiffBindFR.7ca78766.svg │ │ │ │ ├── HParklab │ │ │ │ │ └── DENOISer.7ca78766.svg │ │ │ │ ├── HUBioDataLab │ │ │ │ │ └── SELFormer.7ca78766.svg │ │ │ │ ├── HWaymentSteele │ │ │ │ │ └── AF_Cluster.7ca78766.svg │ │ │ │ ├── HXYfighter │ │ │ │ │ ├── 3DMolFormer.7ca78766.svg │ │ │ │ │ └── HamDiv.7ca78766.svg │ │ │ │ ├── HannesStark │ │ │ │ │ └── FlowSite.7ca78766.svg │ │ │ │ ├── HaotianZhangAI4Science │ │ │ │ │ ├── Delete.7ca78766.svg │ │ │ │ │ ├── FragGen.7ca78766.svg │ │ │ │ │ └── ResGen.7ca78766.svg │ │ │ │ ├── Harrydirk41 │ │ │ │ │ └── ESMAdam.7ca78766.svg │ │ │ │ ├── Hekstra-Lab │ │ │ │ │ └── SFcalculator.7ca78766.svg │ │ │ │ ├── Hhhzj-7 │ │ │ │ │ └── DeepRSMA.7ca78766.svg │ │ │ │ ├── Hoecker-Lab │ │ │ │ │ └── pocketoptimizer.7ca78766.svg │ │ │ │ ├── Hwoo-Kim │ │ │ │ │ ├── DFRscore.7ca78766.svg │ │ │ │ │ └── DeepBioisostere.7ca78766.svg │ │ │ │ ├── HySonLab │ │ │ │ │ └── Ligand_Generation.7ca78766.svg │ │ │ │ ├── IDEA-XL │ │ │ │ │ └── LigUnity.7ca78766.svg │ │ │ │ ├── IFMlab │ │ │ │ │ └── ChemFlow.7ca78766.svg │ │ │ │ ├── Isomorpfishm │ │ │ │ │ └── SINGA.7ca78766.svg │ │ │ │ ├── Jan8be │ │ │ │ │ └── metadynminer.7ca78766.py.svg │ │ │ │ ├── JanoschMenke │ │ │ │ │ └── metis.7ca78766.svg │ │ │ │ ├── JieDuTQS │ │ │ │ │ └── PPDock.7ca78766.svg │ │ │ │ ├── JingHuangLab │ │ │ │ │ └── EViS.7ca78766.svg │ │ │ │ ├── Jthy-af │ │ │ │ │ └── HaPPy.7ca78766.svg │ │ │ │ ├── KavrakiLab │ │ │ │ │ └── EnGens.7ca78766.svg │ │ │ │ ├── KeenThera │ │ │ │ │ ├── FBDD_suite.7ca78766.svg │ │ │ │ │ └── SECSE.7ca78766.svg │ │ │ │ ├── KevinCrp │ │ │ │ │ ├── HGScore.7ca78766.svg │ │ │ │ │ └── SGPocket.7ca78766.svg │ │ │ │ ├── Kohulan │ │ │ │ │ └── DECIMER-Image_Transformer.7ca78766.svg │ │ │ │ ├── KyGao │ │ │ │ │ └── awesome-docking.7ca78766.svg │ │ │ │ ├── LBC-LNBio │ │ │ │ │ └── pyKVFinder.7ca78766.svg │ │ │ │ ├── LBLQMM │ │ │ │ │ └── MACAW.7ca78766.svg │ │ │ │ ├── LLNL │ │ │ │ │ ├── PDBspheres.7ca78766.svg │ │ │ │ │ ├── PECAN2.7ca78766.svg │ │ │ │ │ └── hdbind.7ca78766.svg │ │ │ │ ├── LPDI-EPFL │ │ │ │ │ └── DrugFlow.7ca78766.svg │ │ │ │ ├── LRossentue │ │ │ │ │ └── RUSH.7ca78766.svg │ │ │ │ ├── LabMolUFG │ │ │ │ │ └── cytosafe.7ca78766.svg │ │ │ │ ├── Laboratoire-de-Chemoinformatique │ │ │ │ │ └── HyFactor.7ca78766.svg │ │ │ │ ├── Layne-Huang │ │ │ │ │ └── PMDM │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── Lee1701 │ │ │ │ │ └── Lee2023a.7ca78766.svg │ │ │ │ ├── LinaDongXMU │ │ │ │ │ ├── FGNN.7ca78766.svg │ │ │ │ │ ├── QDL-DTA.7ca78766.svg │ │ │ │ │ └── XLPFE.7ca78766.svg │ │ │ │ ├── Lzcstan │ │ │ │ │ └── DrugLAMP.7ca78766.svg │ │ │ │ ├── MCompChem │ │ │ │ │ └── fep-benchmark.7ca78766.svg │ │ │ │ ├── MDAnalysis │ │ │ │ │ └── mdanalysis.7ca78766.svg │ │ │ │ ├── MFAGCN │ │ │ │ │ └── MFAGCN.7ca78766.svg │ │ │ │ ├── MLlab4CS │ │ │ │ │ └── DeepGLSTM.7ca78766.svg │ │ │ │ ├── MSDLLCpapers │ │ │ │ │ └── dedenser.7ca78766.svg │ │ │ │ ├── MarieOestreich │ │ │ │ │ └── DrugDiff.7ca78766.svg │ │ │ │ ├── Mariewelt │ │ │ │ │ └── OpenChem.7ca78766.svg │ │ │ │ ├── MathIntelligence │ │ │ │ │ └── GGL-ETA-Score.7ca78766.svg │ │ │ │ ├── MatthewMasters │ │ │ │ │ └── EDM-Dock.7ca78766.svg │ │ │ │ ├── MatthijsHak │ │ │ │ │ └── MetalDock.7ca78766.svg │ │ │ │ ├── Merck │ │ │ │ │ └── DeepNeuralNet-QSAR.7ca78766.svg │ │ │ │ ├── Mercuryhs │ │ │ │ │ └── GAABind │ │ │ │ │ │ └── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ └── README.7ca78766.MD.svg │ │ │ │ ├── MiaoLab20 │ │ │ │ │ └── gamd-openmm.7ca78766.svg │ │ │ │ ├── Mickdub │ │ │ │ │ └── gvp │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── pocket_pred.7ca78766.svg │ │ │ │ ├── MinkaiXu │ │ │ │ │ └── GeoDiff.7ca78766.svg │ │ │ │ ├── Mishima-syk │ │ │ │ │ ├── psikit.7ca78766.svg │ │ │ │ │ └── py4chemoinformatics.7ca78766.svg │ │ │ │ ├── MobleyLab │ │ │ │ │ └── HiMap.7ca78766.svg │ │ │ │ ├── MolFilterGAN │ │ │ │ │ └── MolFilterGAN.7ca78766.svg │ │ │ │ ├── MolecularAI │ │ │ │ │ ├── DockStream.7ca78766.svg │ │ │ │ │ ├── GraphINVENT.7ca78766.svg │ │ │ │ │ ├── Lib-INVENT.7ca78766.svg │ │ │ │ │ ├── QSARtuna.7ca78766.svg │ │ │ │ │ ├── QSARtuna │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ │ ├── REINVENT4.7ca78766.svg │ │ │ │ │ ├── Reinvent.7ca78766.svg │ │ │ │ │ ├── aizynthfinder.7ca78766.svg │ │ │ │ │ ├── maize.7ca78766.svg │ │ │ │ │ └── reinvent-hitl.7ca78766.svg │ │ │ │ ├── MooersLab │ │ │ │ │ └── pymolshortcuts.7ca78766.svg │ │ │ │ ├── MorganCThomas │ │ │ │ │ └── MolScore │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.ffe66e1e.svg │ │ │ │ ├── Muzatheking12 │ │ │ │ │ └── MzDOCK.7ca78766.svg │ │ │ │ ├── NENUBioCompute │ │ │ │ │ └── PocketLG.7ca78766.svg │ │ │ │ ├── NIEHS │ │ │ │ │ ├── OPERA.7ca78766.svg │ │ │ │ │ └── QSAR-ready.7ca78766.svg │ │ │ │ ├── NRGlab │ │ │ │ │ ├── ENCoM.7ca78766.svg │ │ │ │ │ ├── FlexAID.7ca78766.svg │ │ │ │ │ ├── Get_Cleft.7ca78766.svg │ │ │ │ │ ├── IsoMif.7ca78766.svg │ │ │ │ │ └── NRGRank.7ca78766.svg │ │ │ │ ├── NU-CUCIS │ │ │ │ │ └── CheMixNet.7ca78766.svg │ │ │ │ ├── NYUSHCS │ │ │ │ │ └── MolecularGPT.7ca78766.svg │ │ │ │ ├── NikhilMukraj │ │ │ │ │ └── mod-qsar.7ca78766.svg │ │ │ │ ├── NoahHenrikKleinschmidt │ │ │ │ │ └── buildamol.7ca78766.svg │ │ │ │ ├── Novartis │ │ │ │ │ └── pQSAR.7ca78766.svg │ │ │ │ ├── OliverBScott │ │ │ │ │ └── align-it.7ca78766.svg │ │ │ │ ├── OlivierBeq │ │ │ │ │ └── Papyrus-scripts.ffe66e1e.svg │ │ │ │ ├── Oloren-AI │ │ │ │ │ ├── olorenchemengine.7ca78766.svg │ │ │ │ │ └── olorenchemengine │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── OneChorm │ │ │ │ │ └── YoDe-Segmentation.7ca78766.svg │ │ │ │ ├── OpenADMET.7ca78766.svg │ │ │ │ ├── OpenFreeEnergy │ │ │ │ │ ├── gufe.7ca78766.svg │ │ │ │ │ ├── kartograf.7ca78766.svg │ │ │ │ │ └── openfe.7ca78766.svg │ │ │ │ ├── OriolVillaro │ │ │ │ │ └── FiBeFTa.7ca78766.svg │ │ │ │ ├── PDBeurope │ │ │ │ │ └── protein-cluster-conformers.7ca78766.svg │ │ │ │ ├── PGlab-NIPER │ │ │ │ │ └── CRAFT.7ca78766.svg │ │ │ │ ├── PKUGaoGroup │ │ │ │ │ └── DSDP.7ca78766.svg │ │ │ │ ├── PKUMDL2017 │ │ │ │ │ └── CavityPlus.ffe66e1e.svg │ │ │ │ ├── PT-Finder │ │ │ │ │ └── PT-Finder.7ca78766.svg │ │ │ │ ├── Parsl │ │ │ │ │ └── parsl.7ca78766.svg │ │ │ │ ├── PatWalters │ │ │ │ │ ├── fragment_expansion │ │ │ │ │ │ └── blob │ │ │ │ │ │ │ └── master │ │ │ │ │ │ │ └── fragment_expansion.7ca78766.ipynb.svg │ │ │ │ │ ├── practical_cheminformatics_tutorials.7ca78766.svg │ │ │ │ │ ├── rd_filters.7ca78766.svg │ │ │ │ │ └── useful_rdkit_utils.7ca78766.svg │ │ │ │ ├── PattanaikL │ │ │ │ │ └── GeoMol.7ca78766.svg │ │ │ │ ├── PhilippJunk │ │ │ │ │ └── homelette.7ca78766.svg │ │ │ │ ├── PhyloSofS-Team │ │ │ │ │ └── DANCE.7ca78766.svg │ │ │ │ ├── PointSite │ │ │ │ │ └── PointSite.7ca78766.svg │ │ │ │ ├── Prasanth-Kumar87 │ │ │ │ │ └── PharmRF.7ca78766.svg │ │ │ │ ├── PriorLabs │ │ │ │ │ └── tabpfn.7ca78766.svg │ │ │ │ ├── Pymol-Scripts │ │ │ │ │ └── Pymol-script-repo.7ca78766.svg │ │ │ │ ├── QVina │ │ │ │ │ └── qvina.7ca78766.svg │ │ │ │ ├── QizhiPei │ │ │ │ │ └── FABind.7ca78766.svg │ │ │ │ ├── RMeli │ │ │ │ │ ├── gnina-torch │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── 0.0.ffe66e1e.2.svg │ │ │ │ │ └── spyrmsd.7ca78766.svg │ │ │ │ ├── RainCloudPlots │ │ │ │ │ └── RainCloudPlots.7ca78766.svg │ │ │ │ ├── RekerLab │ │ │ │ │ ├── ActiveDelta.7ca78766.svg │ │ │ │ │ ├── DeepDelta.7ca78766.svg │ │ │ │ │ └── DeltaClassifier.7ca78766.svg │ │ │ │ ├── Ribosome25 │ │ │ │ │ └── TopoReg_QSAR.7ca78766.svg │ │ │ │ ├── RishalAggarwal │ │ │ │ │ └── Pharmrl.7ca78766.svg │ │ │ │ ├── Ro5-ai │ │ │ │ │ └── hydrascreen.7ca78766.svg │ │ │ │ ├── RosettaCommons │ │ │ │ │ └── RoseTTAFold.7ca78766.svg │ │ │ │ ├── RuiqiangLu │ │ │ │ │ └── KIDA.7ca78766.svg │ │ │ │ ├── RyanZR │ │ │ │ │ └── labodock.7ca78766.svg │ │ │ │ ├── SBQ-1999 │ │ │ │ │ └── CryFold.7ca78766.svg │ │ │ │ ├── SEDenmarkLab │ │ │ │ │ └── molli.7ca78766.svg │ │ │ │ ├── SENPAI-Molecular-Dynamics │ │ │ │ │ └── SENPAI.7ca78766.svg │ │ │ │ ├── SENSAAS │ │ │ │ │ └── sensaas.7ca78766.svg │ │ │ │ ├── SINGROUP │ │ │ │ │ └── dscribe.7ca78766.svg │ │ │ │ ├── SMU-CATCO │ │ │ │ │ └── SmartCADD.7ca78766.svg │ │ │ │ ├── SMVDGroup │ │ │ │ │ └── SCORCH.7ca78766.svg │ │ │ │ ├── Saeedmomo │ │ │ │ │ └── Consensus_Holistic_Virtual_Screening.7ca78766.svg │ │ │ │ ├── SaisaiSun │ │ │ │ │ └── RLaffinity.7ca78766.svg │ │ │ │ ├── Saoge123 │ │ │ │ │ └── PocketFlow.7ca78766.svg │ │ │ │ ├── SeonghwanSeo │ │ │ │ │ ├── OpenPharmaco.7ca78766.svg │ │ │ │ │ └── PharmacoNet.7ca78766.svg │ │ │ │ ├── Shaoruisun │ │ │ │ │ └── CL-GNN.7ca78766.svg │ │ │ │ ├── Shen-Lab │ │ │ │ │ └── DeepAffinity.7ca78766.svg │ │ │ │ ├── ShenAoAO │ │ │ │ │ └── PGBind.7ca78766.svg │ │ │ │ ├── ShipraMalhotra │ │ │ │ │ └── PocketDruggability.7ca78766.svg │ │ │ │ ├── Shiska07 │ │ │ │ │ └── Cheminformatics-and-Drug-Discovery.7ca78766.svg │ │ │ │ ├── SigmaGenX │ │ │ │ │ └── TamGen.7ca78766.svg │ │ │ │ ├── SongXia-NYU │ │ │ │ │ └── DiffDock-NMDN.7ca78766.svg │ │ │ │ ├── SongtaoLiu0823 │ │ │ │ │ └── SDDBench.7ca78766.svg │ │ │ │ ├── SqrtNegInf │ │ │ │ │ └── SMARTS.7ca78766.svg │ │ │ │ ├── StefanKohlbacher │ │ │ │ │ └── QuantPharmacophore.7ca78766.svg │ │ │ │ ├── Steven51516 │ │ │ │ │ └── FlexMol.7ca78766.svg │ │ │ │ ├── Suryanarayanan-Balaji │ │ │ │ │ └── GPT-MolBERTa.7ca78766.svg │ │ │ │ ├── THGLab │ │ │ │ │ ├── LP-PDBBind.7ca78766.svg │ │ │ │ │ └── PDBBind-Opt.7ca78766.svg │ │ │ │ ├── TUCAN-nest │ │ │ │ │ └── TUCAN.7ca78766.svg │ │ │ │ ├── TheLuoFengLab │ │ │ │ │ └── ChemFM.7ca78766.svg │ │ │ │ ├── Thinklab-SJTU │ │ │ │ │ └── awesome-molecular-docking.7ca78766.svg │ │ │ │ ├── ThomasJewson │ │ │ │ │ └── Molecular3DLengthDescriptors.7ca78766.svg │ │ │ │ ├── ThomasSu1 │ │ │ │ │ └── SynthMol.7ca78766.svg │ │ │ │ ├── TuomoKalliokoski │ │ │ │ │ └── HASTEN.7ca78766.svg │ │ │ │ ├── UAMCAntwerpen │ │ │ │ │ ├── 2040FBDBIC.7ca78766.svg │ │ │ │ │ └── LEADD.7ca78766.svg │ │ │ │ ├── UnixJunkie │ │ │ │ │ ├── ACPC.7ca78766.svg │ │ │ │ │ ├── FASMIFRA.7ca78766.svg │ │ │ │ │ ├── MMO.7ca78766.svg │ │ │ │ │ ├── chemoinfo_recipes.7ca78766.svg │ │ │ │ │ └── smi2sdf3d.7ca78766.svg │ │ │ │ ├── VV123 │ │ │ │ │ └── cMolGPT.7ca78766.svg │ │ │ │ ├── Valdes-Tresanco-MS │ │ │ │ │ └── gmx_MMPBSA.7ca78766.svg │ │ │ │ ├── Vencent-Won │ │ │ │ │ └── KRGTS-public.7ca78766.svg │ │ │ │ ├── Vfold-RNA │ │ │ │ │ └── SPRank.7ca78766.svg │ │ │ │ ├── VicFisher │ │ │ │ │ └── DiffPhore.7ca78766.svg │ │ │ │ ├── VirtualFlow │ │ │ │ │ ├── VFLP.ffe66e1e.svg │ │ │ │ │ └── VFVS.7ca78766.svg │ │ │ │ ├── WIMNZhao │ │ │ │ │ └── AIR │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── Wang-Lin-boop │ │ │ │ │ └── GeminiMol.7ca78766.svg │ │ │ │ ├── WangDHg │ │ │ │ │ └── GADIFF.7ca78766.svg │ │ │ │ ├── WeilabMSU │ │ │ │ │ └── TopoFormer.7ca78766.svg │ │ │ │ ├── WhitestoneYang │ │ │ │ │ └── spoc.7ca78766.svg │ │ │ │ ├── XiaohuaZhangLLNL │ │ │ │ │ ├── VinaLC.7ca78766.svg │ │ │ │ │ └── conveyorlc.7ca78766.svg │ │ │ │ ├── XieResearchGroup │ │ │ │ │ └── Physics-aware-Multiplex-GNN.7ca78766.svg │ │ │ │ ├── XinhaoLi74 │ │ │ │ │ ├── Hierarchical-QSAR-Modeling.7ca78766.svg │ │ │ │ │ └── MolPMoFiT.7ca78766.svg │ │ │ │ ├── XueZhe-Zachary │ │ │ │ │ └── TargetSA.7ca78766.svg │ │ │ │ ├── YAMACS-SML │ │ │ │ │ └── YAMACS.7ca78766.svg │ │ │ │ ├── YangLing0818 │ │ │ │ │ └── BindDM.7ca78766.svg │ │ │ │ ├── YanjingLiLi │ │ │ │ │ └── GNINA_Knowledge_Distillation.7ca78766.svg │ │ │ │ ├── ZIFODS │ │ │ │ │ └── Open_ChemSearch.7ca78766.svg │ │ │ │ ├── ZRF-ZRF │ │ │ │ │ └── LVpocket.7ca78766.svg │ │ │ │ ├── Zhang-Runze │ │ │ │ │ └── PackDock.7ca78766.svg │ │ │ │ ├── ZimmermanGroup │ │ │ │ │ └── conformer-rl.7ca78766.svg │ │ │ │ ├── aamini │ │ │ │ │ └── chemprop.7ca78766.svg │ │ │ │ ├── abhinadduri │ │ │ │ │ └── panspecies-dti.7ca78766.svg │ │ │ │ ├── acellera │ │ │ │ │ └── acegen-open.7ca78766.svg │ │ │ │ ├── aeghnnsw │ │ │ │ │ └── TopMT.7ca78766.svg │ │ │ │ ├── ahu-bioinf-lab │ │ │ │ │ └── MOMO-master.7ca78766.svg │ │ │ │ ├── akensert │ │ │ │ │ └── molgraph.7ca78766.svg │ │ │ │ ├── akihoni │ │ │ │ │ └── molecular_generation_GA.7ca78766.svg │ │ │ │ ├── akiyamalab │ │ │ │ │ └── restretto.7ca78766.svg │ │ │ │ ├── alanwilter │ │ │ │ │ └── acpype.7ca78766.svg │ │ │ │ ├── alchemistry │ │ │ │ │ ├── alchemical-best-practices.7ca78766.svg │ │ │ │ │ └── alchemlyb.7ca78766.svg │ │ │ │ ├── ale94mleon │ │ │ │ │ └── MolDrug.7ca78766.svg │ │ │ │ ├── alepandini │ │ │ │ │ └── MDSubSampler.7ca78766.svg │ │ │ │ ├── alexarnimueller │ │ │ │ │ └── cats-descriptor.7ca78766.svg │ │ │ │ ├── alexgcsa │ │ │ │ │ └── auto-admet.7ca78766.svg │ │ │ │ ├── amine179 │ │ │ │ │ └── DrugDesign.7ca78766.svg │ │ │ │ ├── andrewlee1030 │ │ │ │ │ └── Emin-A-First-Principles-Thermochemical-Descriptor-for-Predicting-Molecular-Synthesizability.7ca78766.svg │ │ │ │ ├── apache │ │ │ │ │ └── airflow.7ca78766.svg │ │ │ │ ├── aqlaboratory │ │ │ │ │ ├── QuickBind.7ca78766.svg │ │ │ │ │ └── openfold.7ca78766.svg │ │ │ │ ├── argonne-lcf │ │ │ │ │ └── balsam.7ca78766.svg │ │ │ │ ├── arnabpune │ │ │ │ │ └── SPOTLIGHT.7ca78766.svg │ │ │ │ ├── arneschneuing │ │ │ │ │ └── DiffSBDD.7ca78766.svg │ │ │ │ ├── arosbio │ │ │ │ │ └── cpsign.7ca78766.svg │ │ │ │ ├── arose │ │ │ │ │ └── simpletraj.7ca78766.svg │ │ │ │ ├── arthuc01 │ │ │ │ │ └── 2d-pharmacophore-search.7ca78766.svg │ │ │ │ ├── asarigun │ │ │ │ │ └── DrugGEN.7ca78766.svg │ │ │ │ ├── ashipiling │ │ │ │ │ └── GPT_3DSMILES.7ca78766.svg │ │ │ │ ├── ashvardanian │ │ │ │ │ └── usearch-molecules.7ca78766.svg │ │ │ │ ├── aspuru-guzik-group │ │ │ │ │ ├── group-selfies.7ca78766.svg │ │ │ │ │ ├── selfies.7ca78766.svg │ │ │ │ │ └── stoned-selfies.ffe66e1e.svg │ │ │ │ ├── atfrank │ │ │ │ │ └── SampleDock.7ca78766.svg │ │ │ │ ├── aws-samples │ │ │ │ │ └── eggnet-equivariant-graph-of-graph-neural-network.7ca78766.svg │ │ │ │ ├── awslabs │ │ │ │ │ └── dgl-lifesci.7ca78766.svg │ │ │ │ ├── azamanos │ │ │ │ │ └── HydraProt.7ca78766.svg │ │ │ │ ├── azevedolab │ │ │ │ │ ├── SFSXplorer.7ca78766.svg │ │ │ │ │ └── sandres.7ca78766.svg │ │ │ │ ├── baoilleach │ │ │ │ │ └── deepsmiles.7ca78766.svg │ │ │ │ ├── basf │ │ │ │ │ └── MolPipeline.7ca78766.svg │ │ │ │ ├── bayer-science-for-a-better-life │ │ │ │ │ └── Img2Mol.7ca78766.svg │ │ │ │ ├── bbaillif │ │ │ │ │ └── genbench3d.7ca78766.svg │ │ │ │ ├── benb111 │ │ │ │ │ └── awesome-small-molecule-ml.7ca78766.svg │ │ │ │ ├── benderb1 │ │ │ │ │ └── rosettagpcr.7ca78766.svg │ │ │ │ ├── bigginlab │ │ │ │ │ ├── ABFE_workflow.7ca78766.svg │ │ │ │ │ └── aescore.7ca78766.svg │ │ │ │ ├── biocheming │ │ │ │ │ └── watvina.7ca78766.svg │ │ │ │ ├── biomed-AI │ │ │ │ │ ├── AIxFuse.7ca78766.svg │ │ │ │ │ ├── DRlinker.7ca78766.svg │ │ │ │ │ └── DiffDec │ │ │ │ │ │ └── blob │ │ │ │ │ │ └── master │ │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ ├── bjing2016 │ │ │ │ │ ├── alphaflow.7ca78766.svg │ │ │ │ │ └── scalar-fields.7ca78766.svg │ │ │ │ ├── bjodah │ │ │ │ │ └── chempy.7ca78766.svg │ │ │ │ ├── bjornwallner │ │ │ │ │ └── DockQ.7ca78766.svg │ │ │ │ ├── bm2-lab │ │ │ │ │ ├── FL-QSAR.7ca78766.svg │ │ │ │ │ └── X-MOL.7ca78766.svg │ │ │ │ ├── bowen-gao │ │ │ │ │ ├── DrugClip.7ca78766.svg │ │ │ │ │ └── SIU.7ca78766.svg │ │ │ │ ├── bozdaglab │ │ │ │ │ └── Top_DTI.7ca78766.svg │ │ │ │ ├── bp-kelley │ │ │ │ │ └── descriptastorus.7ca78766.svg │ │ │ │ ├── bpmunson │ │ │ │ │ └── polygon.7ca78766.svg │ │ │ │ ├── brianjimenez │ │ │ │ │ └── pydock_tutorial.7ca78766.svg │ │ │ │ ├── brueckna2020 │ │ │ │ │ └── MDFit.7ca78766.svg │ │ │ │ ├── bsaliou │ │ │ │ │ └── ChemPrice.7ca78766.svg │ │ │ │ ├── bussilab │ │ │ │ │ └── MDRefine.7ca78766.svg │ │ │ │ ├── camlab-ethz │ │ │ │ │ └── GEMS.7ca78766.svg │ │ │ │ ├── cansyl │ │ │ │ │ └── DEEPScreen.7ca78766.svg │ │ │ │ ├── carbonsilicon-ai │ │ │ │ │ └── CarsiDock.7ca78766.svg │ │ │ │ ├── cbaldauf │ │ │ │ │ └── paradocks.7ca78766.svg │ │ │ │ ├── cbedart │ │ │ │ │ └── PCCL.7ca78766.svg │ │ │ │ ├── cbouy │ │ │ │ │ └── mols2grid.7ca78766.svg │ │ │ │ ├── cch1999 │ │ │ │ │ └── posecheck.7ca78766.svg │ │ │ │ ├── ccsb-scripps │ │ │ │ │ └── AutoDock-Vina.7ca78766.svg │ │ │ │ ├── cctbx │ │ │ │ │ └── cctbx_project.7ca78766.svg │ │ │ │ ├── chaidiscovery │ │ │ │ │ └── chai-lab.7ca78766.svg │ │ │ │ ├── chainer │ │ │ │ │ └── chainer-chemistry.7ca78766.svg │ │ │ │ ├── chang-group │ │ │ │ │ └── ICoN.7ca78766.svg │ │ │ │ ├── chao1224 │ │ │ │ │ └── NeuralMD.7ca78766.svg │ │ │ │ ├── charles-abreu │ │ │ │ │ └── GRaSP.7ca78766.svg │ │ │ │ ├── charnley │ │ │ │ │ └── rmsd.7ca78766.svg │ │ │ │ ├── chembl │ │ │ │ │ ├── ChEMBL_Structure_Pipeline.7ca78766.svg │ │ │ │ │ └── FPSim2.7ca78766.svg │ │ │ │ ├── chemosim-lab │ │ │ │ │ └── ProLIF.7ca78766.svg │ │ │ │ ├── chemprop │ │ │ │ │ └── chemprop.7ca78766.svg │ │ │ │ ├── chengwang88 │ │ │ │ │ └── vina4dv.7ca78766.svg │ │ │ │ ├── chenxiaowei-vincent │ │ │ │ │ └── XGraphBoost.7ca78766.svg │ │ │ │ ├── choderalab │ │ │ │ │ ├── espaloma.7ca78766.svg │ │ │ │ │ └── openmmtools.7ca78766.svg │ │ │ │ ├── chopralab │ │ │ │ │ └── lemon.7ca78766.svg │ │ │ │ ├── chython │ │ │ │ │ └── chython.7ca78766.svg │ │ │ │ ├── ci-lab-cz │ │ │ │ │ ├── crem-dock.7ca78766.svg │ │ │ │ │ ├── easydock │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ │ ├── pharmd.7ca78766.svg │ │ │ │ │ └── streamd.7ca78766.svg │ │ │ │ ├── cieplinski-tobiasz │ │ │ │ │ └── smina-docking-benchmark.7ca78766.svg │ │ │ │ ├── cimm-kzn │ │ │ │ │ └── 3D-MIL-QSAR.7ca78766.svg │ │ │ │ ├── cisert │ │ │ │ │ └── rescoss_logp_ml.7ca78766.svg │ │ │ │ ├── clinfo │ │ │ │ │ ├── SBMolGen.7ca78766.svg │ │ │ │ │ └── VGAE-MCTS.7ca78766.svg │ │ │ │ ├── colbyford │ │ │ │ │ └── PyMOLfold.7ca78766.svg │ │ │ │ ├── cole-group │ │ │ │ │ └── FEgrow.7ca78766.svg │ │ │ │ ├── coleygroup │ │ │ │ │ ├── molpal.7ca78766.svg │ │ │ │ │ ├── pyscreener.7ca78766.svg │ │ │ │ │ ├── shepherd.7ca78766.svg │ │ │ │ │ └── sparrow.7ca78766.svg │ │ │ │ ├── college-of-pharmacy-gachon-university │ │ │ │ │ └── SMPLIP-Score.7ca78766.svg │ │ │ │ ├── compsciencelab │ │ │ │ │ ├── ATM_benchmark │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── main │ │ │ │ │ │ │ └── ATM_With_NNPs.7ca78766.svg │ │ │ │ │ └── mdCATH.7ca78766.svg │ │ │ │ ├── concept-lab │ │ │ │ │ └── SiteFerret.7ca78766.svg │ │ │ │ ├── connorcoley │ │ │ │ │ ├── conv_qsar_fast.7ca78766.svg │ │ │ │ │ └── scscore.7ca78766.svg │ │ │ │ ├── cosconatilab │ │ │ │ │ ├── PyRMD.7ca78766.svg │ │ │ │ │ └── PyRMD.ffe66e1e.svg │ │ │ │ ├── csbarak │ │ │ │ │ └── MolOpt_Students_2023.7ca78766.svg │ │ │ │ ├── cthoyt │ │ │ │ │ ├── chembl-downloader.7ca78766.svg │ │ │ │ │ └── drugbank_downloader.7ca78766.svg │ │ │ │ ├── cucpbioinfo │ │ │ │ │ └── Mol-Zero-GAN.7ca78766.svg │ │ │ │ ├── cyangNYU │ │ │ │ │ └── Lin_F9_test.7ca78766.svg │ │ │ │ ├── dagster-io │ │ │ │ │ └── dagster.7ca78766.svg │ │ │ │ ├── dahvida │ │ │ │ │ └── AIC_Finder.7ca78766.svg │ │ │ │ ├── danielvlla │ │ │ │ │ └── Few-Shot-Learning-for-Low-Data-Drug-Discovery.7ca78766.svg │ │ │ │ ├── darrenjhsu │ │ │ │ │ └── tiny_IFD.7ca78766.svg │ │ │ │ ├── dask │ │ │ │ │ └── dask.7ca78766.svg │ │ │ │ ├── data2code │ │ │ │ │ └── afpdb.7ca78766.svg │ │ │ │ ├── dataform-co │ │ │ │ │ └── dataform.7ca78766.svg │ │ │ │ ├── datagrok-ai │ │ │ │ │ └── admetica.7ca78766.svg │ │ │ │ ├── datamol-io │ │ │ │ │ ├── datamol.7ca78766.svg │ │ │ │ │ ├── graphium.7ca78766.svg │ │ │ │ │ ├── molfeat.7ca78766.svg │ │ │ │ │ └── splito.7ca78766.svg │ │ │ │ ├── davidbajusz │ │ │ │ │ └── fpkit.7ca78766.svg │ │ │ │ ├── davidbuterez │ │ │ │ │ └── mf-pcba.7ca78766.svg │ │ │ │ ├── decortja │ │ │ │ │ └── BCL_for_XpKa-Manuscript.7ca78766.svg │ │ │ │ ├── deepchem │ │ │ │ │ └── deepchem.7ca78766.svg │ │ │ │ ├── deepmodeling │ │ │ │ │ └── Uni-Mol.7ca78766.svg │ │ │ │ ├── devalab │ │ │ │ │ └── DeepPocket.7ca78766.svg │ │ │ │ ├── discoverdata │ │ │ │ │ └── parallel-PLANTS.7ca78766.svg │ │ │ │ ├── divelab │ │ │ │ │ ├── AIRS │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ │ └── GraphBP.7ca78766.svg │ │ │ │ ├── dkoes │ │ │ │ │ └── qsar-tools.7ca78766.svg │ │ │ │ ├── dockstring │ │ │ │ │ └── dockstring.7ca78766.svg │ │ │ │ ├── dooo12332 │ │ │ │ │ └── AlphaTraj.7ca78766.svg │ │ │ │ ├── dphansti │ │ │ │ │ └── CORAL.7ca78766.svg │ │ │ │ ├── dptech-corp │ │ │ │ │ ├── Uni-Dock-Benchmarks.7ca78766.svg │ │ │ │ │ ├── Uni-Dock.7ca78766.svg │ │ │ │ │ └── Uni-GBSA.7ca78766.svg │ │ │ │ ├── drorlab │ │ │ │ │ └── GLOW_IVES.7ca78766.svg │ │ │ │ ├── drug-designer │ │ │ │ │ └── GEO-BERT.7ca78766.svg │ │ │ │ ├── duaibeom │ │ │ │ │ └── MolFinder.7ca78766.svg │ │ │ │ ├── dunni3 │ │ │ │ │ └── FlowMol.7ca78766.svg │ │ │ │ ├── durrantlab │ │ │ │ │ ├── EnOpt.7ca78766.svg │ │ │ │ │ ├── POVME.7ca78766.svg │ │ │ │ │ ├── binana.7ca78766.svg │ │ │ │ │ ├── censible.7ca78766.svg │ │ │ │ │ ├── deepfrag.7ca78766.svg │ │ │ │ │ ├── dimorphite_dl.7ca78766.svg │ │ │ │ │ ├── fpocketweb.7ca78766.svg │ │ │ │ │ ├── gypsum_dl.7ca78766.svg │ │ │ │ │ ├── pyrite.7ca78766.svg │ │ │ │ │ └── subpex.7ca78766.svg │ │ │ │ ├── ecrl │ │ │ │ │ └── padelpy.7ca78766.svg │ │ │ │ ├── ecust-hc │ │ │ │ │ └── ScaffoldGVAE.7ca78766.svg │ │ │ │ ├── eddyblue │ │ │ │ │ └── FWAVina │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── ehoogeboom │ │ │ │ │ └── e3_diffusion_for_molecules.7ca78766.svg │ │ │ │ ├── ekraka │ │ │ │ │ └── SSnet.7ca78766.svg │ │ │ │ ├── elilillyco │ │ │ │ │ └── LillyMol.7ca78766.svg │ │ │ │ ├── emdgroup │ │ │ │ │ └── baybe.7ca78766.svg │ │ │ │ ├── ersilia-os │ │ │ │ │ └── zaira-chem.7ca78766.svg │ │ │ │ ├── evo-design │ │ │ │ │ └── evo.7ca78766.svg │ │ │ │ ├── f48r1 │ │ │ │ │ └── fragsmiles.7ca78766.svg │ │ │ │ ├── facebookresearch │ │ │ │ │ └── esm.7ca78766.svg │ │ │ │ ├── feiglab │ │ │ │ │ └── idpgan.7ca78766.svg │ │ │ │ ├── fengshikun │ │ │ │ │ └── UniMAP.7ca78766.svg │ │ │ │ ├── fengyuewuya │ │ │ │ │ └── EquiPocket.7ca78766.svg │ │ │ │ ├── fibonaccirabbits │ │ │ │ │ └── allo.7ca78766.svg │ │ │ │ ├── flatironinstitute │ │ │ │ │ └── ExEnDiff.7ca78766.svg │ │ │ │ ├── flatkinson │ │ │ │ │ └── standardiser.7ca78766.svg │ │ │ │ ├── flyteorg │ │ │ │ │ └── flyte.7ca78766.svg │ │ │ │ ├── foralan │ │ │ │ │ └── EquiBoost.7ca78766.svg │ │ │ │ ├── forlilab │ │ │ │ │ ├── CryoXKit.7ca78766.svg │ │ │ │ │ ├── Meeko.7ca78766.svg │ │ │ │ │ └── Ringtail.svg │ │ │ │ ├── francescopatane96 │ │ │ │ │ └── Computer_aided_drug_discovery_kit │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── futianfan │ │ │ │ │ ├── DST.7ca78766.svg │ │ │ │ │ └── reinforced-genetic-algorithm.7ca78766.svg │ │ │ │ ├── gandrianov │ │ │ │ │ └── vScreenML2.7ca78766.svg │ │ │ │ ├── gaojianl │ │ │ │ │ └── TransFoxMol.7ca78766.svg │ │ │ │ ├── gcorso │ │ │ │ │ └── DiffDock.7ca78766.svg │ │ │ │ ├── genesis-release-r-ccs │ │ │ │ │ └── genesis.7ca78766.svg │ │ │ │ ├── genki-kudo │ │ │ │ │ └── SINCHO-H2L.7ca78766.svg │ │ │ │ ├── gentle1999 │ │ │ │ │ └── qm9star_query.7ca78766.svg │ │ │ │ ├── gersteinlab │ │ │ │ │ └── GenAI4Drug.7ca78766.svg │ │ │ │ ├── gfzhou │ │ │ │ │ └── OpenVS.7ca78766.svg │ │ │ │ ├── giaguaro │ │ │ │ │ └── PROTACable.7ca78766.svg │ │ │ │ ├── girke-lab │ │ │ │ │ ├── chemminetools.7ca78766.svg │ │ │ │ │ └── eiR.7ca78766.svg │ │ │ │ ├── gitter-lab │ │ │ │ │ └── active-learning-drug-discovery.7ca78766.svg │ │ │ │ ├── gkxiao │ │ │ │ │ └── BBB-score.7ca78766.svg │ │ │ │ ├── gloglita │ │ │ │ │ └── idock.7ca78766.svg │ │ │ │ ├── gmum │ │ │ │ │ ├── RetroGFN.7ca78766.svg │ │ │ │ │ ├── mldd23.7ca78766.svg │ │ │ │ │ └── umwpl2021.7ca78766.svg │ │ │ │ ├── gnina │ │ │ │ │ └── gnina.7ca78766.svg │ │ │ │ ├── google-deepmind │ │ │ │ │ └── alphafold.7ca78766.svg │ │ │ │ ├── google-research │ │ │ │ │ └── google-research │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master │ │ │ │ │ │ └── mol_dqn.7ca78766.svg │ │ │ │ ├── graph-0 │ │ │ │ │ └── jodo.7ca78766.svg │ │ │ │ ├── gregory-kyro │ │ │ │ │ ├── ChemSpaceAL.7ca78766.svg │ │ │ │ │ ├── HAC-Net.7ca78766.svg │ │ │ │ │ └── T-ALPHA.7ca78766.svg │ │ │ │ ├── grisoniFr │ │ │ │ │ ├── scaffold_hopping_whales │ │ │ │ │ │ └── blob │ │ │ │ │ │ │ └── master │ │ │ │ │ │ │ └── code │ │ │ │ │ │ │ └── virtual_screening_pipeline.7ca78766.ipynb.svg │ │ │ │ │ └── whales_descriptors.7ca78766.svg │ │ │ │ ├── guaguabujianle │ │ │ │ │ ├── GIGN.7ca78766.svg │ │ │ │ │ └── MGraphDTA.7ca78766.svg │ │ │ │ ├── guanjq │ │ │ │ │ └── targetdiff.7ca78766.svg │ │ │ │ ├── guidotiana │ │ │ │ │ └── Milbinding.7ca78766.svg │ │ │ │ ├── guyuehuo │ │ │ │ │ └── opendock.7ca78766.svg │ │ │ │ ├── hachmannlab │ │ │ │ │ └── chemml.7ca78766.svg │ │ │ │ ├── haddocking │ │ │ │ │ └── pdb-tools.7ca78766.svg │ │ │ │ ├── hagax8 │ │ │ │ │ └── ugtm.7ca78766.svg │ │ │ │ ├── haiping1010 │ │ │ │ │ ├── DeepBindGCN.7ca78766.svg │ │ │ │ │ └── DeepBindRG.7ca78766.svg │ │ │ │ ├── haoyang9688 │ │ │ │ │ └── POKMOL3D │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── harry-maan │ │ │ │ │ └── gmx_qk.7ca78766.svg │ │ │ │ ├── heshida01 │ │ │ │ │ └── CLOP-hERG │ │ │ │ │ │ └── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ ├── hhz-lab │ │ │ │ │ └── PinMyMetal.7ca78766.svg │ │ │ │ ├── hjy23 │ │ │ │ │ └── GeoNet.7ca78766.svg │ │ │ │ ├── hnlab │ │ │ │ │ └── BindingNet.7ca78766.svg │ │ │ │ ├── howzh728 │ │ │ │ │ └── GRELinker.7ca78766.svg │ │ │ │ ├── http: │ │ │ │ │ └── github.com │ │ │ │ │ │ └── TuomoKalliokoski │ │ │ │ │ │ └── SpaceHASTEN.7ca78766.svg │ │ │ │ ├── https: │ │ │ │ │ └── gisthub.com │ │ │ │ │ │ └── jvansan │ │ │ │ │ │ └── e331ac29c00806c993b3709ad8d11fce.7ca78766.svg │ │ │ │ ├── hussius │ │ │ │ │ └── deeplearning-biology.svg │ │ │ │ ├── i-Molecule │ │ │ │ │ ├── bitenet.7ca78766.svg │ │ │ │ │ └── graphLambda.7ca78766.svg │ │ │ │ ├── i-TripleD │ │ │ │ │ └── iScore.7ca78766.svg │ │ │ │ ├── iSCBTeam │ │ │ │ │ └── ChemoDOTS.7ca78766.svg │ │ │ │ ├── iamysk │ │ │ │ │ └── AFsample2.7ca78766.svg │ │ │ │ ├── iceplussss │ │ │ │ │ └── QSAR-Complete.7ca78766.svg │ │ │ │ ├── idrugLab │ │ │ │ │ └── FG-BERT.7ca78766.svg │ │ │ │ ├── ifyoungnet │ │ │ │ │ ├── ADMETlab.7ca78766.svg │ │ │ │ │ └── Chemopy.ffe66e1e.svg │ │ │ │ ├── igashov │ │ │ │ │ └── DiffLinker.7ca78766.svg │ │ │ │ ├── iipharma │ │ │ │ │ └── transpharmer-repo.7ca78766.svg │ │ │ │ ├── ikmckenz │ │ │ │ │ └── adme-pred-py.7ca78766.svg │ │ │ │ ├── inpacdb │ │ │ │ │ └── POAP.7ca78766.svg │ │ │ │ ├── insilichem │ │ │ │ │ └── tangram.7ca78766.svg │ │ │ │ ├── insilicomedicine │ │ │ │ │ ├── COSMIC.7ca78766.svg │ │ │ │ │ └── GENTRL.7ca78766.svg │ │ │ │ ├── isayev │ │ │ │ │ └── ReLeaSE.7ca78766.svg │ │ │ │ ├── isayevlab │ │ │ │ │ └── Auto3D_pkg.7ca78766.svg │ │ │ │ ├── iwatobipen │ │ │ │ │ └── QSAR_TOOLBOX.7ca78766.svg │ │ │ │ ├── jacquesboitreaud │ │ │ │ │ └── OptiMol.7ca78766.svg │ │ │ │ ├── jairesdesousa │ │ │ │ │ └── guidemol.7ca78766.svg │ │ │ │ ├── jamesgleave │ │ │ │ │ ├── Deep-Docking-NonAutomated.7ca78766.svg │ │ │ │ │ └── DeepDockingGUI.7ca78766.svg │ │ │ │ ├── jcorreia11 │ │ │ │ │ └── SMILESAugmentation.7ca78766.svg │ │ │ │ ├── jeah-z │ │ │ │ │ └── IFP-RNN.7ca78766.svg │ │ │ │ ├── jeffrichardchemistry │ │ │ │ │ ├── pyADA.7ca78766.svg │ │ │ │ │ └── pyCheckmol.7ca78766.svg │ │ │ │ ├── jensengroup │ │ │ │ │ └── propka.7ca78766.svg │ │ │ │ ├── jiaxianyan │ │ │ │ │ └── DeltaDock.7ca78766.svg │ │ │ │ ├── jivankandel │ │ │ │ │ ├── PUResNet.7ca78766.svg │ │ │ │ │ └── PUResNetV2.7ca78766.0.svg │ │ │ │ ├── jjhelmus │ │ │ │ │ └── nmrglue.7ca78766.svg │ │ │ │ ├── jkarolczak │ │ │ │ │ └── ligands-classification.7ca78766.svg │ │ │ │ ├── jku-vds-lab │ │ │ │ │ ├── cime.7ca78766.svg │ │ │ │ │ └── reaction-cime.7ca78766.svg │ │ │ │ ├── jlinghu │ │ │ │ │ └── AIS-Ensemble-model.7ca78766.svg │ │ │ │ ├── jmohammadmaleki │ │ │ │ │ └── OWPCP.7ca78766.svg │ │ │ │ ├── joewah │ │ │ │ │ └── PheSAExamples.7ca78766.svg │ │ │ │ ├── jonghyunlee1993 │ │ │ │ │ └── DLM-DTI_hint-based-learning │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── josan82 │ │ │ │ │ └── chimera_p4.7ca78766.svg │ │ │ │ ├── jostorge │ │ │ │ │ └── diffusion-hopping.7ca78766.svg │ │ │ │ ├── jr-marchand │ │ │ │ │ └── caviar.7ca78766.svg │ │ │ │ ├── jscant │ │ │ │ │ └── PointVS.7ca78766.svg │ │ │ │ ├── jssweller │ │ │ │ │ └── DrugHIVE.7ca78766.svg │ │ │ │ ├── jtson82 │ │ │ │ │ └── graphbar.7ca78766.svg │ │ │ │ ├── juanniwu │ │ │ │ │ └── t-smiles.7ca78766.svg │ │ │ │ ├── junxia97 │ │ │ │ │ └── Mole-BERT.7ca78766.svg │ │ │ │ ├── jvalegre │ │ │ │ │ ├── aqme.7ca78766.svg │ │ │ │ │ └── robert.7ca78766.svg │ │ │ │ ├── jvlehtonen │ │ │ │ │ ├── brutenib.7ca78766.svg │ │ │ │ │ └── overlap-toolkit.7ca78766.svg │ │ │ │ ├── jwohlwend │ │ │ │ │ └── boltz.ffe66e1e.svg │ │ │ │ ├── jwxia2014 │ │ │ │ │ └── MUBD-DecoyMaker2.7ca78766.0.svg │ │ │ │ ├── kamilpytlak │ │ │ │ │ └── MoleculaPy.7ca78766.svg │ │ │ │ ├── karanicolaslab │ │ │ │ │ ├── combichem.7ca78766.svg │ │ │ │ │ └── vScreenML.7ca78766.svg │ │ │ │ ├── karma211225 │ │ │ │ │ └── KarmaLoop.7ca78766.svg │ │ │ │ ├── kedro-org │ │ │ │ │ └── kedro.7ca78766.svg │ │ │ │ ├── keiradams │ │ │ │ │ └── squid.7ca78766.svg │ │ │ │ ├── keiserlab │ │ │ │ │ ├── LUNA.7ca78766.svg │ │ │ │ │ ├── autoparty.7ca78766.svg │ │ │ │ │ ├── e3fp.7ca78766.svg │ │ │ │ │ ├── rad.7ca78766.svg │ │ │ │ │ └── torch_pgn.7ca78766.svg │ │ │ │ ├── kexinhuang12345 │ │ │ │ │ └── DeepPurpose.7ca78766.svg │ │ │ │ ├── khinsen │ │ │ │ │ └── mmtk.7ca78766.svg │ │ │ │ ├── khodabandeh-ali │ │ │ │ │ └── BoKDiff.7ca78766.svg │ │ │ │ ├── koji11235 │ │ │ │ │ ├── AQDnet.7ca78766.svg │ │ │ │ │ └── MSECIFv2.7ca78766.svg │ │ │ │ ├── kotori-y │ │ │ │ │ └── pySmash.7ca78766.svg │ │ │ │ ├── ku-cosbi │ │ │ │ │ └── deepallo.7ca78766.svg │ │ │ │ ├── kuangxh9 │ │ │ │ │ └── SuperWater.7ca78766.svg │ │ │ │ ├── kullik01 │ │ │ │ │ └── pymol-open-source-windows-setup.7ca78766.svg │ │ │ │ ├── kyonofx │ │ │ │ │ └── mlcgmd.7ca78766.svg │ │ │ │ ├── lanl │ │ │ │ │ └── minervachem.7ca78766.svg │ │ │ │ ├── larngroup │ │ │ │ │ └── GAN-Drug-Generator.7ca78766.svg │ │ │ │ ├── ld139 │ │ │ │ │ ├── ApoDock_public.7ca78766.svg │ │ │ │ │ └── ConBAP.7ca78766.svg │ │ │ │ ├── ldx022 │ │ │ │ │ └── hybrid-SA-IFD.7ca78766.svg │ │ │ │ ├── leelasd │ │ │ │ │ └── ChemMORT.7ca78766.svg │ │ │ │ ├── lennylv │ │ │ │ │ └── CAPLA.7ca78766.svg │ │ │ │ ├── li-jin-xing │ │ │ │ │ └── RDPSOVina.7ca78766.svg │ │ │ │ ├── liang2508 │ │ │ │ │ └── CPIScore.7ca78766.svg │ │ │ │ ├── lich-uct │ │ │ │ │ └── syba.7ca78766.svg │ │ │ │ ├── licheng-xu-echo │ │ │ │ │ └── SPMS.7ca78766.svg │ │ │ │ ├── ligaili01 │ │ │ │ │ └── PLA-STGCN.7ca78766.svg │ │ │ │ ├── lightdock │ │ │ │ │ └── lightdock.7ca78766.svg │ │ │ │ ├── lingcon01 │ │ │ │ │ └── SuScore.7ca78766.svg │ │ │ │ ├── linresearchgroup │ │ │ │ │ └── RRCGAN_Molecules.7ca78766.svg │ │ │ │ ├── llldddmmm │ │ │ │ │ └── Code-FraHMT.7ca78766.svg │ │ │ │ ├── llnl │ │ │ │ │ └── fast.7ca78766.svg │ │ │ │ ├── lmdu │ │ │ │ │ └── dockey.7ca78766.svg │ │ │ │ ├── lmmentel │ │ │ │ │ └── awesome-python-chemistry.7ca78766.svg │ │ │ │ ├── longlongman │ │ │ │ │ └── DESERT.7ca78766.svg │ │ │ │ ├── lujiarui │ │ │ │ │ └── Str2Str.7ca78766.svg │ │ │ │ ├── luost26 │ │ │ │ │ └── 3D-Generative-SBDD.7ca78766.svg │ │ │ │ ├── luwei0917 │ │ │ │ │ ├── DynamicBind.7ca78766.svg │ │ │ │ │ └── TankBind.7ca78766.svg │ │ │ │ ├── maabuu │ │ │ │ │ ├── posebusters.7ca78766.svg │ │ │ │ │ └── posebusters_em.7ca78766.svg │ │ │ │ ├── martin-sicho │ │ │ │ │ └── genui.7ca78766.svg │ │ │ │ ├── matteoferla │ │ │ │ │ ├── Fragmenstein.7ca78766.svg │ │ │ │ │ └── Fragment-hit-follow-up-chemistry.7ca78766.svg │ │ │ │ ├── mattragoza │ │ │ │ │ └── liGAN.7ca78766.svg │ │ │ │ ├── mcocdawc │ │ │ │ │ └── chemcoord.7ca78766.svg │ │ │ │ ├── mcs07 │ │ │ │ │ ├── CIRpy.7ca78766.svg │ │ │ │ │ └── MolVS.7ca78766.svg │ │ │ │ ├── mcsorkun │ │ │ │ │ ├── ChemPlot.7ca78766.svg │ │ │ │ │ └── Conformer-Search.7ca78766.svg │ │ │ │ ├── mdtraj │ │ │ │ │ └── mdtraj.7ca78766.svg │ │ │ │ ├── med-sci │ │ │ │ │ └── teachmecadd │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── feature │ │ │ │ │ │ └── tutorials.7ca78766.svg │ │ │ │ ├── meddwl │ │ │ │ │ └── psearch.7ca78766.svg │ │ │ │ ├── melaniebrgr │ │ │ │ │ └── react-chemdoodleweb.7ca78766.svg │ │ │ │ ├── menicgiulia │ │ │ │ │ └── CPIExtract.7ca78766.svg │ │ │ │ ├── merck │ │ │ │ │ └── MolPROP.7ca78766.svg │ │ │ │ ├── mgalardini │ │ │ │ │ └── chembl_tools.7ca78766.svg │ │ │ │ ├── micahwang │ │ │ │ │ └── RELATION.7ca78766.svg │ │ │ │ ├── microsoft │ │ │ │ │ ├── AI2BMD.7ca78766.svg │ │ │ │ │ ├── FS-Mol.7ca78766.svg │ │ │ │ │ ├── Graphormer.7ca78766.svg │ │ │ │ │ └── molecule-generation.7ca78766.svg │ │ │ │ ├── miladrayka │ │ │ │ │ ├── ENS_SCORE_GUI.7ca78766.svg │ │ │ │ │ ├── ENS_Score.7ca78766.svg │ │ │ │ │ ├── ET_Score.7ca78766.svg │ │ │ │ │ ├── GB_Score.7ca78766.svg │ │ │ │ │ └── convolutional_neural_networks.7ca78766.svg │ │ │ │ ├── mims-harvard │ │ │ │ │ └── TDC.7ca78766.svg │ │ │ │ ├── mindrank-ai │ │ │ │ │ └── ChemSAM │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── miralab-ustc │ │ │ │ │ └── ai4sci-micam.7ca78766.svg │ │ │ │ ├── mizuno-group │ │ │ │ │ └── TransformerVAE.7ca78766.svg │ │ │ │ ├── ml-jku │ │ │ │ │ └── MHNfs.4eca1d62.svg │ │ │ │ ├── mms-fcul │ │ │ │ │ └── PypKa.7ca78766.svg │ │ │ │ ├── mojaie │ │ │ │ │ ├── chorus.7ca78766.svg │ │ │ │ │ └── kiwiii.ffe66e1e.svg │ │ │ │ ├── molML │ │ │ │ │ └── MoleculeACE.7ca78766.svg │ │ │ │ ├── molecularinformatics │ │ │ │ │ ├── Computational-ADME.7ca78766.svg │ │ │ │ │ ├── PretrainedAL-VS.7ca78766.svg │ │ │ │ │ └── roshambo.7ca78766.svg │ │ │ │ ├── molecularmodelinglab │ │ │ │ │ ├── bigbind.7ca78766.svg │ │ │ │ │ └── plantain.7ca78766.svg │ │ │ │ ├── molecularsets │ │ │ │ │ └── moses.7ca78766.svg │ │ │ │ ├── molecule-generator-collection │ │ │ │ │ └── ChemTSv2.7ca78766.svg │ │ │ │ ├── molinfo-vienna │ │ │ │ │ ├── CDPKit.7ca78766.svg │ │ │ │ │ ├── GRADE.7ca78766.svg │ │ │ │ │ ├── PharmacoMatch.7ca78766.svg │ │ │ │ │ └── apo2ph4.7ca78766.svg │ │ │ │ ├── molshape │ │ │ │ │ └── ChemFormula.7ca78766.svg │ │ │ │ ├── moltools │ │ │ │ │ └── cinemol.7ca78766.svg │ │ │ │ ├── mordred-descriptor │ │ │ │ │ └── mordred.7ca78766.svg │ │ │ │ ├── mqcomplab.7ca78766.svg │ │ │ │ ├── mqcomplab │ │ │ │ │ ├── bitbirch.7ca78766.svg │ │ │ │ │ └── iSIM │ │ │ │ │ │ └── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ └── iSIM_example.7ca78766.ipynb.svg │ │ │ │ ├── mtzgroup │ │ │ │ │ └── ChemPixCH.7ca78766.svg │ │ │ │ ├── multi-ego │ │ │ │ │ └── multi-eGO.7ca78766.svg │ │ │ │ ├── mungpeter │ │ │ │ │ └── Ligand_Enrichment.7ca78766.svg │ │ │ │ ├── mywang1994 │ │ │ │ │ └── cligen_gen.7ca78766.svg │ │ │ │ ├── naruto7283 │ │ │ │ │ └── SpotGAN.7ca78766.svg │ │ │ │ ├── nclabhzhang │ │ │ │ │ └── EMDS.7ca78766.svg │ │ │ │ ├── neudinger │ │ │ │ │ └── pyDockRMSD.7ca78766.svg │ │ │ │ ├── nikita-0209 │ │ │ │ │ └── mf-al-gfn.7ca78766.svg │ │ │ │ ├── ninglab │ │ │ │ │ └── DiffSMol.7ca78766.svg │ │ │ │ ├── nipype │ │ │ │ │ └── pydra.7ca78766.svg │ │ │ │ ├── nobiastx │ │ │ │ │ └── diffusion-conformer.7ca78766.svg │ │ │ │ ├── octavian-ganea │ │ │ │ │ └── equidock_public.7ca78766.svg │ │ │ │ ├── odb9402 │ │ │ │ │ └── MoleculeTransformer.7ca78766.svg │ │ │ │ ├── oddt │ │ │ │ │ └── oddt.7ca78766.svg │ │ │ │ ├── ohuelab │ │ │ │ │ ├── MMGX.7ca78766.svg │ │ │ │ │ └── PairMap.7ca78766.svg │ │ │ │ ├── oliverjgoldstein │ │ │ │ │ └── Mol-Rep-Haskell-Bayes.7ca78766.svg │ │ │ │ ├── olsenlabmit │ │ │ │ │ └── BigSMILES.7ca78766.svg │ │ │ │ ├── olsson-group │ │ │ │ │ ├── RL-GraphINVENT.7ca78766.svg │ │ │ │ │ └── sma-md.7ca78766.svg │ │ │ │ ├── open-reaction-database │ │ │ │ │ └── ord-schema.7ca78766.svg │ │ │ │ ├── openforcefield │ │ │ │ │ ├── openff-toolkit.7ca78766.svg │ │ │ │ │ └── protein-ligand-benchmark.7ca78766.svg │ │ │ │ ├── openmm │ │ │ │ │ ├── openmm.7ca78766.svg │ │ │ │ │ └── pdbfixer.7ca78766.svg │ │ │ │ ├── orchest │ │ │ │ │ └── orchest.7ca78766.svg │ │ │ │ ├── osmoai │ │ │ │ │ └── osmordred.7ca78766.svg │ │ │ │ ├── osu-zxf │ │ │ │ │ └── DreamRetroer.7ca78766.svg │ │ │ │ ├── oxpig │ │ │ │ │ ├── AEV-PLIG.7ca78766.svg │ │ │ │ │ ├── DEVELOP.7ca78766.svg │ │ │ │ │ ├── DEVELOP │ │ │ │ │ │ ├── blob │ │ │ │ │ │ │ └── main │ │ │ │ │ │ │ │ └── analysis │ │ │ │ │ │ │ │ └── calc_SC_RDKit.7ca78766.py.svg │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ │ ├── DeLinker.7ca78766.svg │ │ │ │ │ ├── MolSnapper.7ca78766.svg │ │ │ │ │ └── binding-sites.7ca78766.svg │ │ │ │ ├── paiardin │ │ │ │ │ └── DockingPie.7ca78766.svg │ │ │ │ ├── panwarp │ │ │ │ │ └── PyL3dMD.7ca78766.svg │ │ │ │ ├── patrickbryant1 │ │ │ │ │ └── Umol.7ca78766.svg │ │ │ │ ├── pditommaso │ │ │ │ │ └── awesome-pipeline.7ca78766.svg │ │ │ │ ├── peizhenbai │ │ │ │ │ └── DrugBAN.7ca78766.svg │ │ │ │ ├── pengxingang │ │ │ │ │ ├── Pocket2Mol.7ca78766.svg │ │ │ │ │ └── PocketXMol.7ca78766.svg │ │ │ │ ├── pharmai │ │ │ │ │ └── plip.7ca78766.svg │ │ │ │ ├── phenixace │ │ │ │ │ └── TOMG-Bench.7ca78766.svg │ │ │ │ ├── plainerman │ │ │ │ │ └── DiffDock-Pocket.7ca78766.svg │ │ │ │ ├── playmolecule │ │ │ │ │ └── ligdream │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── plinder-org │ │ │ │ │ └── plinder.7ca78766.svg │ │ │ │ ├── ploomber │ │ │ │ │ └── ploomber.7ca78766.svg │ │ │ │ ├── polyaxon │ │ │ │ │ └── polyaxon.7ca78766.svg │ │ │ │ ├── popelier-group │ │ │ │ │ └── ichor.7ca78766.svg │ │ │ │ ├── porekhov │ │ │ │ │ └── CG_probeMD.7ca78766.svg │ │ │ │ ├── prody │ │ │ │ │ └── ProDy.7ca78766.svg │ │ │ │ ├── prokia │ │ │ │ │ └── deepHops.7ca78766.svg │ │ │ │ ├── pwolle │ │ │ │ │ └── MolGrad.7ca78766.svg │ │ │ │ ├── qiangbo1222 │ │ │ │ │ └── HierDiff.7ca78766.svg │ │ │ │ ├── rafalbachorz │ │ │ │ │ └── qsprmodeler.7ca78766.svg │ │ │ │ ├── random-zhang │ │ │ │ │ └── FGNN.7ca78766.svg │ │ │ │ ├── rasbt │ │ │ │ │ └── siteinterlock.7ca78766.svg │ │ │ │ ├── rashid-bioinfo │ │ │ │ │ └── vspipe-gui │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master │ │ │ │ │ │ └── Installation_Guide.7ca78766.svg │ │ │ │ ├── ray-project │ │ │ │ │ └── ray.7ca78766.svg │ │ │ │ ├── rdk │ │ │ │ │ └── p2rank.7ca78766.svg │ │ │ │ ├── rdkit │ │ │ │ │ ├── PREFER.7ca78766.svg │ │ │ │ │ ├── rdkit-js.7ca78766.svg │ │ │ │ │ ├── rdkit.7ca78766.svg │ │ │ │ │ └── rdkit │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master │ │ │ │ │ │ └── Contrib │ │ │ │ │ │ └── SA_Score.7ca78766.svg │ │ │ │ ├── rdzhao │ │ │ │ │ └── PPD.7ca78766.svg │ │ │ │ ├── reanahub │ │ │ │ │ └── reana.7ca78766.svg │ │ │ │ ├── recursionpharma │ │ │ │ │ └── gflownet.7ca78766.svg │ │ │ │ ├── renly0313 │ │ │ │ │ └── DrugMetric.7ca78766.svg │ │ │ │ ├── reymond-group │ │ │ │ │ ├── RAscore.7ca78766.svg │ │ │ │ │ ├── map4.7ca78766.svg │ │ │ │ │ └── mapchiral.7ca78766.svg │ │ │ │ ├── rflscore.7ca78766.svg │ │ │ │ ├── rinikerlab │ │ │ │ │ ├── DASH-tree.7ca78766.svg │ │ │ │ │ ├── GNNImplicitSolvent.7ca78766.svg │ │ │ │ │ ├── lightweight-registration.7ca78766.svg │ │ │ │ │ └── lightweight-registration │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── ritabratamaiti │ │ │ │ │ └── Chem-Faiss.7ca78766.svg │ │ │ │ ├── rivas-lab │ │ │ │ │ └── Smiles2Dock.7ca78766.svg │ │ │ │ ├── rlabduke │ │ │ │ │ └── reduce │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── rochoa85 │ │ │ │ │ └── dockECR.7ca78766.svg │ │ │ │ ├── rokasel │ │ │ │ │ └── simgen.7ca78766.svg │ │ │ │ ├── rolayoalarcon │ │ │ │ │ └── MolE.7ca78766.svg │ │ │ │ ├── rongfengzou │ │ │ │ │ └── vina_pose_optimization.7ca78766.svg │ │ │ │ ├── rougeth │ │ │ │ │ └── Web-4D-QSAR.7ca78766.svg │ │ │ │ ├── rxdock │ │ │ │ │ └── rxdock.7ca78766.svg │ │ │ │ ├── sahakyanhk │ │ │ │ │ └── iPBSA.7ca78766.svg │ │ │ │ ├── saiscn │ │ │ │ │ └── QO2Mol.7ca78766.svg │ │ │ │ ├── samoturk │ │ │ │ │ └── mol2vec.7ca78766.svg │ │ │ │ ├── samsledje │ │ │ │ │ └── ConPLex.7ca78766.svg │ │ │ │ ├── samuelmurail │ │ │ │ │ └── docking_py.7ca78766.svg │ │ │ │ ├── sanjaradylov │ │ │ │ │ └── moleculegen-ml.7ca78766.svg │ │ │ │ ├── sanomics-lab │ │ │ │ │ └── AttFPGNN-MAML.7ca78766.svg │ │ │ │ ├── sb-ncbr │ │ │ │ │ └── AlphaCharges.7ca78766.svg │ │ │ │ ├── sc8668 │ │ │ │ │ ├── GenScore.7ca78766.svg │ │ │ │ │ └── RTMScore.7ca78766.svg │ │ │ │ ├── schrodinger │ │ │ │ │ └── gpusimilarity.7ca78766.svg │ │ │ │ ├── schrojunzhang │ │ │ │ │ ├── KarmaDock │ │ │ │ │ │ └── blob │ │ │ │ │ │ │ └── main │ │ │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ │ └── TB-IEC-Score.7ca78766.svg │ │ │ │ ├── schwallergroup │ │ │ │ │ ├── fsscore.7ca78766.svg │ │ │ │ │ └── saturn.7ca78766.svg │ │ │ │ ├── scikit-fingerprints │ │ │ │ │ └── scikit-fingerprints │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── SoftwareX_submission_v1.6.7ca78766.1.svg │ │ │ │ ├── scipion-chem │ │ │ │ │ └── scipion-chem.7ca78766.svg │ │ │ │ ├── securefederatedai │ │ │ │ │ └── openfl.7ca78766.svg │ │ │ │ ├── sekijima-lab │ │ │ │ │ ├── DiffInt.7ca78766.svg │ │ │ │ │ ├── Mothra.7ca78766.svg │ │ │ │ │ ├── SIEVE-Score.7ca78766.svg │ │ │ │ │ └── TRACER.7ca78766.svg │ │ │ │ ├── seoklab │ │ │ │ │ ├── CSearch.7ca78766.svg │ │ │ │ │ └── galaxydock_dl.7ca78766.svg │ │ │ │ ├── sergsb │ │ │ │ │ └── molcomplib.7ca78766.svg │ │ │ │ ├── sevencheung2021 │ │ │ │ │ └── PointGAT.7ca78766.svg │ │ │ │ ├── seyonechithrananda │ │ │ │ │ └── bert-loves-chemistry.7ca78766.svg │ │ │ │ ├── shadow1229 │ │ │ │ │ └── WatGNN.7ca78766.svg │ │ │ │ ├── shenwanxiang │ │ │ │ │ └── ACANet.7ca78766.svg │ │ │ │ ├── shenzheyuan2020 │ │ │ │ │ └── EvaluationMaster.7ca78766.svg │ │ │ │ ├── shiwentao00 │ │ │ │ │ ├── Graphsite-classifier.7ca78766.svg │ │ │ │ │ ├── Graphsite.7ca78766.svg │ │ │ │ │ └── Molecule-RNN.7ca78766.svg │ │ │ │ ├── shuyana │ │ │ │ │ ├── DiffusionProteinLigand.7ca78766.svg │ │ │ │ │ └── poeclm.7ca78766.svg │ │ │ │ ├── silicos-it │ │ │ │ │ ├── qed.7ca78766.svg │ │ │ │ │ ├── shape-it.7ca78766.svg │ │ │ │ │ └── spectrophore.7ca78766.svg │ │ │ │ ├── sirimullalab │ │ │ │ │ └── vinaXB │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── smiles724 │ │ │ │ │ └── ProtMD.7ca78766.svg │ │ │ │ ├── smu-tao-group │ │ │ │ │ ├── ADMET_XGBoost.7ca78766.svg │ │ │ │ │ └── PASSerRank.7ca78766.svg │ │ │ │ ├── sokrypton │ │ │ │ │ └── ColabFold.7ca78766.svg │ │ │ │ ├── songleee │ │ │ │ │ └── LS-MolGen.7ca78766.svg │ │ │ │ ├── songlei101 │ │ │ │ │ └── LGGA.7ca78766.svg │ │ │ │ ├── sousouhou │ │ │ │ │ └── BoostSF-SHAP.7ca78766.svg │ │ │ │ ├── spotify │ │ │ │ │ └── luigi.7ca78766.svg │ │ │ │ ├── srijitseal │ │ │ │ │ └── PKSmart.7ca78766.svg │ │ │ │ ├── standigm │ │ │ │ │ └── qip.7ca78766.svg │ │ │ │ ├── stemylonas │ │ │ │ │ └── DeepSurf.7ca78766.svg │ │ │ │ ├── stonewiseAIDrugDesign │ │ │ │ │ └── Lingo3DMol.7ca78766.svg │ │ │ │ ├── suneelbvs │ │ │ │ │ └── rdkit_tutorials.7ca78766.svg │ │ │ │ ├── sunqm │ │ │ │ │ └── pyscf.7ca78766.svg │ │ │ │ ├── sustainable-processes │ │ │ │ │ └── summit.7ca78766.svg │ │ │ │ ├── swansonk14 │ │ │ │ │ ├── SyntheMol.7ca78766.svg │ │ │ │ │ ├── admet_ai.7ca78766.svg │ │ │ │ │ └── chemfunc.7ca78766.svg │ │ │ │ ├── syan1992 │ │ │ │ │ └── MolGraph-xLSTM.7ca78766.svg │ │ │ │ ├── tangxiangcsu │ │ │ │ │ └── MolFCLSupplementary.7ca78766.svg │ │ │ │ ├── tencent-ailab │ │ │ │ │ ├── Interformer.7ca78766.svg │ │ │ │ │ └── MDM.7ca78766.svg │ │ │ │ ├── tengjieksee │ │ │ │ │ └── Patch-aggregation-Graph-Neural-Network │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── terraytherapeutics │ │ │ │ │ └── COATI │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── tevang │ │ │ │ │ └── sqm-ml.7ca78766.svg │ │ │ │ ├── thisisntnathan │ │ │ │ │ └── MoFlowGAN.7ca78766.svg │ │ │ │ ├── tiejundong │ │ │ │ │ └── FlexPose.7ca78766.svg │ │ │ │ ├── tiwarylab │ │ │ │ │ ├── GrASP │ │ │ │ │ │ └── tree │ │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ │ ├── SPIB_kinetics.7ca78766.svg │ │ │ │ │ └── alphafold2rave.7ca78766.svg │ │ │ │ ├── tmlr-group │ │ │ │ │ └── FABFlex.7ca78766.svg │ │ │ │ ├── tommyhuangthu │ │ │ │ │ └── FASPR.7ca78766.svg │ │ │ │ ├── topazape │ │ │ │ │ └── LSTM_Chem.7ca78766.svg │ │ │ │ ├── torchmd │ │ │ │ │ └── torchmd.7ca78766.svg │ │ │ │ ├── trrt-good │ │ │ │ │ └── WELP-PLAPT │ │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── tsudalab │ │ │ │ │ └── ACP4.7ca78766.svg │ │ │ │ ├── tummfm │ │ │ │ │ └── chemtrain.7ca78766.svg │ │ │ │ ├── txie-93 │ │ │ │ │ └── cgcnn.7ca78766.svg │ │ │ │ ├── uhlerlab │ │ │ │ │ └── InfoCORE.7ca78766.svg │ │ │ │ ├── uibcdf │ │ │ │ │ └── OpenPharmacophore.7ca78766.svg │ │ │ │ ├── vendruscolo-lab │ │ │ │ │ └── AlphaFold-IDP.7ca78766.svg │ │ │ │ ├── vfscalfani │ │ │ │ │ └── CSN_tutorial.7ca78766.svg │ │ │ │ ├── vktrannguyen │ │ │ │ │ └── Classy_Pose.7ca78766.svg │ │ │ │ ├── volkamerlab │ │ │ │ │ ├── TeachOpenCADD.7ca78766.svg │ │ │ │ │ └── maxsmi.7ca78766.svg │ │ │ │ ├── wardhong │ │ │ │ │ └── SadNet.7ca78766.svg │ │ │ │ ├── wells-wood-research │ │ │ │ │ ├── balas.7ca78766.svg │ │ │ │ │ └── drMD.7ca78766.svg │ │ │ │ ├── wengong-jin │ │ │ │ │ └── hgraph2graph.7ca78766.svg │ │ │ │ ├── wenhao-gao │ │ │ │ │ └── synformer.7ca78766.svg │ │ │ │ ├── wjm41 │ │ │ │ │ └── molplotly.7ca78766.svg │ │ │ │ ├── wolberlab │ │ │ │ │ ├── OpenMMDL.7ca78766.svg │ │ │ │ │ ├── dynophores.7ca78766.svg │ │ │ │ │ └── pyrod.7ca78766.svg │ │ │ │ ├── wrihat │ │ │ │ │ └── EIGN.7ca78766.svg │ │ │ │ ├── wsjeon92 │ │ │ │ │ └── morld.7ca78766.svg │ │ │ │ ├── xiaoruiDong │ │ │ │ │ └── RDMC.7ca78766.svg │ │ │ │ ├── xiaoyangqu │ │ │ │ │ ├── ECIFGraph.7ca78766.svg │ │ │ │ │ └── HydraMapSF.7ca78766.svg │ │ │ │ ├── xqh19970407 │ │ │ │ │ └── CarsiInduce.7ca78766.svg │ │ │ │ ├── xuhuihuang │ │ │ │ │ └── featuredock.7ca78766.svg │ │ │ │ ├── xundrug │ │ │ │ │ ├── AA-Score-Tool.7ca78766.svg │ │ │ │ │ └── moltaut.7ca78766.svg │ │ │ │ ├── y-babdalla │ │ │ │ │ └── vect_gan.7ca78766.svg │ │ │ │ ├── y4suda │ │ │ │ │ └── BEMM-GEN.7ca78766.svg │ │ │ │ ├── yang1rq │ │ │ │ │ └── MolFrag.7ca78766.svg │ │ │ │ ├── yanjing-duan │ │ │ │ │ └── TOML-BERT.7ca78766.svg │ │ │ │ ├── yanliang3612 │ │ │ │ │ └── NucleusDiff.7ca78766.svg │ │ │ │ ├── yasminenahal │ │ │ │ │ └── hitl-al-gomg.7ca78766.svg │ │ │ │ ├── yauz3 │ │ │ │ │ └── MEF-AlloSite.7ca78766.svg │ │ │ │ ├── yboulaamane │ │ │ │ │ └── comp_chem_colab.7ca78766.svg │ │ │ │ ├── yifang000 │ │ │ │ │ └── QADD.7ca78766.svg │ │ │ │ ├── yuanweining │ │ │ │ │ └── FusionDTA.7ca78766.svg │ │ │ │ ├── yuedongyang │ │ │ │ │ └── DLIGAND2.7ca78766.svg │ │ │ │ ├── yuh8 │ │ │ │ │ └── TensorVAE.7ca78766.svg │ │ │ │ ├── yuyangw │ │ │ │ │ └── MolCLR.7ca78766.svg │ │ │ │ ├── yydhYYDH │ │ │ │ │ └── MutualDTA.7ca78766.svg │ │ │ │ ├── zaixizhang │ │ │ │ │ ├── DrugGPS_ICML23.7ca78766.svg │ │ │ │ │ ├── FLAG.7ca78766.svg │ │ │ │ │ ├── MolCode.7ca78766.svg │ │ │ │ │ └── PocketGen.7ca78766.svg │ │ │ │ ├── zchwang │ │ │ │ │ ├── DeepRMSD-Vina_Optimization.7ca78766.svg │ │ │ │ │ ├── IGModel.7ca78766.svg │ │ │ │ │ └── OnionNet-2.7ca78766.svg │ │ │ │ ├── zengkaipeng │ │ │ │ │ └── UAlign.7ca78766.svg │ │ │ │ ├── zhangruochi │ │ │ │ │ └── MolFeSCue.7ca78766.svg │ │ │ │ ├── zhenglz │ │ │ │ │ ├── OnionNet-SFCT.7ca78766.svg │ │ │ │ │ └── onionnet.7ca78766.svg │ │ │ │ ├── zhichunguo │ │ │ │ │ └── Meta-MGNN.7ca78766.svg │ │ │ │ ├── zhiruiliao │ │ │ │ │ └── Sc2Mol.7ca78766.svg │ │ │ │ ├── zhukeyun │ │ │ │ │ └── Meta-Predictor.7ca78766.svg │ │ │ │ ├── zhuziguang │ │ │ │ │ └── GS-DTA.7ca78766.svg │ │ │ │ ├── ziqi92 │ │ │ │ │ └── Modof.7ca78766.svg │ │ │ │ ├── zixiaodan-99 │ │ │ │ │ └── FewGS.7ca78766.svg │ │ │ │ ├── zjujdj │ │ │ │ │ └── MetalProGNet.7ca78766.svg │ │ │ │ ├── zkysfls │ │ │ │ │ └── 2024-sbdd-benchmark.7ca78766.svg │ │ │ │ ├── zlisysu │ │ │ │ │ └── CS-FEP_run.7ca78766.svg │ │ │ │ ├── zonwoo │ │ │ │ │ └── GTransCYPs.7ca78766.svg │ │ │ │ ├── zoom-wang112358 │ │ │ │ │ └── MOLLEO.7ca78766.svg │ │ │ │ ├── zrqiao │ │ │ │ │ └── NeuralPLexer.7ca78766.svg │ │ │ │ └── zwang-bioinformatics │ │ │ │ │ └── PICNIC.7ca78766.svg │ │ │ │ ├── stars.7ca78766.svg │ │ │ │ └── stars │ │ │ │ ├── 67520 │ │ │ │ └── D-CyPre.7ca78766.svg │ │ │ │ ├── 19990210nd │ │ │ │ └── Durian.7ca78766.svg │ │ │ │ ├── 5AGE-zhang │ │ │ │ └── TocoDecoy.7ca78766.svg │ │ │ │ ├── ACE-KAIST │ │ │ │ ├── DeepICL.7ca78766.svg │ │ │ │ ├── PIGNet.7ca78766.svg │ │ │ │ └── PIGNet2.7ca78766.svg │ │ │ │ ├── AITRICS │ │ │ │ └── FREED.7ca78766.svg │ │ │ │ ├── ASK-Berkeley │ │ │ │ └── BADGER-SBDD.7ca78766.svg │ │ │ │ ├── ATOMScience-org │ │ │ │ └── AMPL.7ca78766.svg │ │ │ │ ├── AaronFeller │ │ │ │ └── RoseTTAFold-All-Atom │ │ │ │ │ └── blob │ │ │ │ │ └── main │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ ├── Abdelazim-Abdelgawwad │ │ │ │ └── easyPARM.7ca78766.svg │ │ │ │ ├── Abdulk084 │ │ │ │ └── CardioTox.7ca78766.svg │ │ │ │ ├── Acellera │ │ │ │ ├── htmd.7ca78766.svg │ │ │ │ └── quantumbind_rbfe.7ca78766.svg │ │ │ │ ├── Actelion │ │ │ │ └── openchemlib.7ca78766.svg │ │ │ │ ├── AgnostiqHQ │ │ │ │ └── covalent.7ca78766.svg │ │ │ │ ├── AlanHassen │ │ │ │ └── led3score.7ca78766.svg │ │ │ │ ├── Albert-Lau-Lab │ │ │ │ └── tactics_protein_analysis.7ca78766.svg │ │ │ │ ├── AlexanderKroll │ │ │ │ └── ProSmith.7ca78766.svg │ │ │ │ ├── Amber-MD │ │ │ │ └── pytraj.7ca78766.svg │ │ │ │ ├── Ambuj-UF │ │ │ │ └── APOP.7ca78766.svg │ │ │ │ ├── AndersJing │ │ │ │ └── RaptorX-Single.7ca78766.svg │ │ │ │ ├── AngelRuizMoreno │ │ │ │ └── ConcensusPharmacophore │ │ │ │ │ └── blob │ │ │ │ │ └── main │ │ │ │ │ └── tutorials │ │ │ │ │ └── ConsensusPharmacophore.7ca78766.ipynb.svg │ │ │ │ ├── AspirinCode │ │ │ │ └── awesome-AI4MolConformation-MD.7ca78766.svg │ │ │ │ ├── AtilMohAmine │ │ │ │ └── QSAR-Bioactivity-Predictor.7ca78766.svg │ │ │ │ ├── BalytskyiJaroslaw │ │ │ │ └── RAPID-Net.7ca78766.svg │ │ │ │ ├── BaoJingxiao │ │ │ │ └── APBScore.7ca78766.svg │ │ │ │ ├── BenevolentAI │ │ │ │ └── guacamol.7ca78766.svg │ │ │ │ ├── Bhattacharya-Lab │ │ │ │ └── RNAbpFlow.7ca78766.svg │ │ │ │ ├── BioPandas │ │ │ │ └── biopandas.7ca78766.svg │ │ │ │ ├── BioSystemsUM │ │ │ │ └── DeepMol.7ca78766.svg │ │ │ │ ├── BioinfoMachineLearning │ │ │ │ ├── FlowDock.7ca78766.svg │ │ │ │ ├── PoseBench.7ca78766.svg │ │ │ │ └── bio-diffusion.7ca78766.svg │ │ │ │ ├── Bombtsti │ │ │ │ └── PG-DERN.7ca78766.svg │ │ │ │ ├── BrooksResearchGroup-UM │ │ │ │ └── FASTDock.7ca78766.svg │ │ │ │ ├── BruningLab │ │ │ │ └── warpDOCK.7ca78766.svg │ │ │ │ ├── BrynMarieR │ │ │ │ └── CovCysPredictor.7ca78766.svg │ │ │ │ ├── CAODH │ │ │ │ ├── EquiScore.7ca78766.svg │ │ │ │ └── SurfDock.7ca78766.svg │ │ │ │ ├── CDDLeiden │ │ │ │ ├── DrugEx.7ca78766.svg │ │ │ │ ├── IMERGE-FEP.7ca78766.svg │ │ │ │ ├── PCMol.7ca78766.svg │ │ │ │ └── QSPRpred.7ca78766.svg │ │ │ │ ├── CLMFAP │ │ │ │ └── CLMFAP.7ca78766.svg │ │ │ │ ├── CMACH508 │ │ │ │ ├── AlphaDrug.7ca78766.svg │ │ │ │ └── KGDiff.7ca78766.svg │ │ │ │ ├── CNDOTA │ │ │ │ └── ParetoDrug.7ca78766.svg │ │ │ │ ├── CQ-zhang-2016 │ │ │ │ └── Rag2Mol.7ca78766.svg │ │ │ │ ├── CRIPAC-DIG │ │ │ │ └── Pin-Tuning.7ca78766.svg │ │ │ │ ├── CSUBioGroup │ │ │ │ ├── GraphscoreDTA.7ca78766.svg │ │ │ │ ├── PGMG.7ca78766.svg │ │ │ │ ├── StackCPA.7ca78766.svg │ │ │ │ └── TransScore.7ca78766.svg │ │ │ │ ├── Caflisch-Group │ │ │ │ └── AutoCouple_Python-based.7ca78766.svg │ │ │ │ ├── CamilaClemente │ │ │ │ └── FrustraPocket.7ca78766.svg │ │ │ │ ├── Carlssonlab │ │ │ │ └── conformalpredictor.7ca78766.svg │ │ │ │ ├── ChatMol │ │ │ │ └── ChatMol.7ca78766.svg │ │ │ │ ├── ChenSikang │ │ │ │ └── ClusterX.7ca78766.svg │ │ │ │ ├── Chertuion │ │ │ │ └── CHiMoGNN.7ca78766.svg │ │ │ │ ├── Chinafor │ │ │ │ └── PETrans.7ca78766.svg │ │ │ │ ├── Chokyotager │ │ │ │ ├── BIND.7ca78766.svg │ │ │ │ └── NotYetAnotherNightshade.7ca78766.svg │ │ │ │ ├── ComputArtCMCG │ │ │ │ └── PLANET.7ca78766.svg │ │ │ │ ├── DIFACQUIM │ │ │ │ ├── ECIF.7ca78766.svg │ │ │ │ └── Natural-products-subsets-generation.7ca78766.svg │ │ │ │ ├── DS3Lab │ │ │ │ └── RosENet │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── DavidMcDonald1993 │ │ │ │ └── cobdock.7ca78766.svg │ │ │ │ ├── DeepDriveMD │ │ │ │ └── DeepDriveMD-pipeline.7ca78766.svg │ │ │ │ ├── DeepGraphLearning │ │ │ │ ├── ConfGF.7ca78766.svg │ │ │ │ └── torchdrug.7ca78766.svg │ │ │ │ ├── DeltaGroupNJUPT │ │ │ │ └── Vina-GPU-2.7ca78766.0.svg │ │ │ │ ├── DirectMolecularConfGen │ │ │ │ └── DMCG.7ca78766.svg │ │ │ │ ├── Discngine │ │ │ │ └── fpocket.7ca78766.svg │ │ │ │ ├── DrrDom │ │ │ │ ├── crem.7ca78766.svg │ │ │ │ ├── pmapper.7ca78766.svg │ │ │ │ └── rdkit-scripts.7ca78766.svg │ │ │ │ ├── EBjerrum │ │ │ │ └── scikit-mol.7ca78766.svg │ │ │ │ ├── ELELAB │ │ │ │ └── PDBminer.7ca78766.svg │ │ │ │ ├── ETHmodlab │ │ │ │ ├── dragonfly_gen.7ca78766.svg │ │ │ │ └── seqm_scoring.7ca78766.svg │ │ │ │ ├── Edapinenut │ │ │ │ └── CBGBench.7ca78766.svg │ │ │ │ ├── Entroforce │ │ │ │ └── Hess.7ca78766.svg │ │ │ │ ├── Et9797 │ │ │ │ └── confgen-webapp.7ca78766.svg │ │ │ │ ├── EtienneReboul │ │ │ │ └── ClearSMILES.7ca78766.svg │ │ │ │ ├── ExcitedStates │ │ │ │ └── qfit-3.7ca78766.0.svg │ │ │ │ ├── Exscientia │ │ │ │ ├── molflux.7ca78766.svg │ │ │ │ └── plif_validity.7ca78766.svg │ │ │ │ ├── FIFI-VS │ │ │ │ └── FIFI-FP.7ca78766.svg │ │ │ │ ├── FatimaNoor74 │ │ │ │ └── VirtuDockDL.7ca78766.svg │ │ │ │ ├── GBLille │ │ │ │ ├── AFmassive.7ca78766.svg │ │ │ │ └── MassiveFold.7ca78766.svg │ │ │ │ ├── GHeinzelmann │ │ │ │ └── BAT.7ca78766.py.svg │ │ │ │ ├── GIST-CSBL │ │ │ │ └── DeepConv-DTI.7ca78766.svg │ │ │ │ ├── GLambard │ │ │ │ └── Molecules_Dataset_Collection.ffe66e1e.svg │ │ │ │ ├── GMdSilva │ │ │ │ └── gms_natcomms_1705932980_data.7ca78766.svg │ │ │ │ ├── Gervasiolab │ │ │ │ └── OpenBPMD │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── GilsonLabUCSD │ │ │ │ └── pAPRika.7ca78766.svg │ │ │ │ ├── HBioquant │ │ │ │ └── DiffBindFR.7ca78766.svg │ │ │ │ ├── HParklab │ │ │ │ └── DENOISer.7ca78766.svg │ │ │ │ ├── HUBioDataLab │ │ │ │ └── SELFormer.7ca78766.svg │ │ │ │ ├── HWaymentSteele │ │ │ │ └── AF_Cluster.7ca78766.svg │ │ │ │ ├── HXYfighter │ │ │ │ ├── 3DMolFormer.7ca78766.svg │ │ │ │ └── HamDiv.7ca78766.svg │ │ │ │ ├── HannesStark │ │ │ │ └── FlowSite.7ca78766.svg │ │ │ │ ├── HaotianZhangAI4Science │ │ │ │ ├── Delete.7ca78766.svg │ │ │ │ ├── FragGen.7ca78766.svg │ │ │ │ └── ResGen.7ca78766.svg │ │ │ │ ├── Harrydirk41 │ │ │ │ └── ESMAdam.7ca78766.svg │ │ │ │ ├── Hekstra-Lab │ │ │ │ └── SFcalculator.7ca78766.svg │ │ │ │ ├── Hhhzj-7 │ │ │ │ └── DeepRSMA.7ca78766.svg │ │ │ │ ├── Hoecker-Lab │ │ │ │ └── pocketoptimizer.7ca78766.svg │ │ │ │ ├── Hwoo-Kim │ │ │ │ ├── DFRscore.7ca78766.svg │ │ │ │ └── DeepBioisostere.7ca78766.svg │ │ │ │ ├── HySonLab │ │ │ │ └── Ligand_Generation.7ca78766.svg │ │ │ │ ├── IDEA-XL │ │ │ │ └── LigUnity.7ca78766.svg │ │ │ │ ├── IFMlab │ │ │ │ └── ChemFlow.7ca78766.svg │ │ │ │ ├── Isomorpfishm │ │ │ │ └── SINGA.7ca78766.svg │ │ │ │ ├── Jan8be │ │ │ │ └── metadynminer.7ca78766.py.svg │ │ │ │ ├── JanoschMenke │ │ │ │ └── metis.7ca78766.svg │ │ │ │ ├── JieDuTQS │ │ │ │ └── PPDock.7ca78766.svg │ │ │ │ ├── JingHuangLab │ │ │ │ └── EViS.7ca78766.svg │ │ │ │ ├── Jthy-af │ │ │ │ └── HaPPy.7ca78766.svg │ │ │ │ ├── KavrakiLab │ │ │ │ └── EnGens.7ca78766.svg │ │ │ │ ├── KeenThera │ │ │ │ ├── FBDD_suite.7ca78766.svg │ │ │ │ └── SECSE.7ca78766.svg │ │ │ │ ├── KevinCrp │ │ │ │ ├── HGScore.7ca78766.svg │ │ │ │ └── SGPocket.7ca78766.svg │ │ │ │ ├── Kohulan │ │ │ │ └── DECIMER-Image_Transformer.7ca78766.svg │ │ │ │ ├── KyGao │ │ │ │ └── awesome-docking.7ca78766.svg │ │ │ │ ├── LBC-LNBio │ │ │ │ └── pyKVFinder.7ca78766.svg │ │ │ │ ├── LBLQMM │ │ │ │ └── MACAW.7ca78766.svg │ │ │ │ ├── LLNL │ │ │ │ ├── PDBspheres.7ca78766.svg │ │ │ │ ├── PECAN2.7ca78766.svg │ │ │ │ └── hdbind.7ca78766.svg │ │ │ │ ├── LPDI-EPFL │ │ │ │ └── DrugFlow.7ca78766.svg │ │ │ │ ├── LRossentue │ │ │ │ └── RUSH.7ca78766.svg │ │ │ │ ├── LabMolUFG │ │ │ │ └── cytosafe.7ca78766.svg │ │ │ │ ├── Laboratoire-de-Chemoinformatique │ │ │ │ └── HyFactor.7ca78766.svg │ │ │ │ ├── Layne-Huang │ │ │ │ └── PMDM │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── Lee1701 │ │ │ │ └── Lee2023a.7ca78766.svg │ │ │ │ ├── LinaDongXMU │ │ │ │ ├── FGNN.7ca78766.svg │ │ │ │ ├── QDL-DTA.7ca78766.svg │ │ │ │ └── XLPFE.7ca78766.svg │ │ │ │ ├── Lzcstan │ │ │ │ └── DrugLAMP.7ca78766.svg │ │ │ │ ├── MCompChem │ │ │ │ └── fep-benchmark.7ca78766.svg │ │ │ │ ├── MDAnalysis │ │ │ │ └── mdanalysis.7ca78766.svg │ │ │ │ ├── MFAGCN │ │ │ │ └── MFAGCN.7ca78766.svg │ │ │ │ ├── MLlab4CS │ │ │ │ └── DeepGLSTM.7ca78766.svg │ │ │ │ ├── MSDLLCpapers │ │ │ │ └── dedenser.7ca78766.svg │ │ │ │ ├── MarieOestreich │ │ │ │ └── DrugDiff.7ca78766.svg │ │ │ │ ├── Mariewelt │ │ │ │ └── OpenChem.7ca78766.svg │ │ │ │ ├── MathIntelligence │ │ │ │ └── GGL-ETA-Score.7ca78766.svg │ │ │ │ ├── MatthewMasters │ │ │ │ └── EDM-Dock.7ca78766.svg │ │ │ │ ├── MatthijsHak │ │ │ │ └── MetalDock.7ca78766.svg │ │ │ │ ├── Merck │ │ │ │ └── DeepNeuralNet-QSAR.7ca78766.svg │ │ │ │ ├── Mercuryhs │ │ │ │ └── GAABind │ │ │ │ │ └── blob │ │ │ │ │ └── main │ │ │ │ │ └── README.7ca78766.MD.svg │ │ │ │ ├── MiaoLab20 │ │ │ │ └── gamd-openmm.7ca78766.svg │ │ │ │ ├── Mickdub │ │ │ │ └── gvp │ │ │ │ │ └── tree │ │ │ │ │ └── pocket_pred.7ca78766.svg │ │ │ │ ├── MinkaiXu │ │ │ │ └── GeoDiff.7ca78766.svg │ │ │ │ ├── Mishima-syk │ │ │ │ ├── psikit.7ca78766.svg │ │ │ │ └── py4chemoinformatics.7ca78766.svg │ │ │ │ ├── MobleyLab │ │ │ │ └── HiMap.7ca78766.svg │ │ │ │ ├── MolFilterGAN │ │ │ │ └── MolFilterGAN.7ca78766.svg │ │ │ │ ├── MolecularAI │ │ │ │ ├── DockStream.7ca78766.svg │ │ │ │ ├── GraphINVENT.7ca78766.svg │ │ │ │ ├── Lib-INVENT.7ca78766.svg │ │ │ │ ├── QSARtuna.7ca78766.svg │ │ │ │ ├── QSARtuna │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── REINVENT4.7ca78766.svg │ │ │ │ ├── Reinvent.7ca78766.svg │ │ │ │ ├── aizynthfinder.7ca78766.svg │ │ │ │ ├── maize.7ca78766.svg │ │ │ │ └── reinvent-hitl.7ca78766.svg │ │ │ │ ├── MooersLab │ │ │ │ └── pymolshortcuts.7ca78766.svg │ │ │ │ ├── MorganCThomas │ │ │ │ └── MolScore │ │ │ │ │ └── tree │ │ │ │ │ └── main.ffe66e1e.svg │ │ │ │ ├── Muzatheking12 │ │ │ │ └── MzDOCK.7ca78766.svg │ │ │ │ ├── NENUBioCompute │ │ │ │ └── PocketLG.7ca78766.svg │ │ │ │ ├── NIEHS │ │ │ │ ├── OPERA.7ca78766.svg │ │ │ │ └── QSAR-ready.7ca78766.svg │ │ │ │ ├── NRGlab │ │ │ │ ├── ENCoM.7ca78766.svg │ │ │ │ ├── FlexAID.7ca78766.svg │ │ │ │ ├── Get_Cleft.7ca78766.svg │ │ │ │ ├── IsoMif.7ca78766.svg │ │ │ │ └── NRGRank.7ca78766.svg │ │ │ │ ├── NU-CUCIS │ │ │ │ └── CheMixNet.7ca78766.svg │ │ │ │ ├── NYUSHCS │ │ │ │ └── MolecularGPT.7ca78766.svg │ │ │ │ ├── NikhilMukraj │ │ │ │ └── mod-qsar.7ca78766.svg │ │ │ │ ├── NoahHenrikKleinschmidt │ │ │ │ └── buildamol.7ca78766.svg │ │ │ │ ├── Novartis │ │ │ │ └── pQSAR.7ca78766.svg │ │ │ │ ├── OliverBScott │ │ │ │ └── align-it.7ca78766.svg │ │ │ │ ├── OlivierBeq │ │ │ │ └── Papyrus-scripts.ffe66e1e.svg │ │ │ │ ├── Oloren-AI │ │ │ │ ├── olorenchemengine.7ca78766.svg │ │ │ │ └── olorenchemengine │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── OneChorm │ │ │ │ └── YoDe-Segmentation.7ca78766.svg │ │ │ │ ├── OpenADMET.7ca78766.svg │ │ │ │ ├── OpenFreeEnergy │ │ │ │ ├── gufe.7ca78766.svg │ │ │ │ ├── kartograf.7ca78766.svg │ │ │ │ └── openfe.7ca78766.svg │ │ │ │ ├── OriolVillaro │ │ │ │ └── FiBeFTa.7ca78766.svg │ │ │ │ ├── PDBeurope │ │ │ │ └── protein-cluster-conformers.7ca78766.svg │ │ │ │ ├── PGlab-NIPER │ │ │ │ └── CRAFT.7ca78766.svg │ │ │ │ ├── PKUGaoGroup │ │ │ │ └── DSDP.7ca78766.svg │ │ │ │ ├── PKUMDL2017 │ │ │ │ └── CavityPlus.ffe66e1e.svg │ │ │ │ ├── PT-Finder │ │ │ │ └── PT-Finder.7ca78766.svg │ │ │ │ ├── Parsl │ │ │ │ └── parsl.7ca78766.svg │ │ │ │ ├── PatWalters │ │ │ │ ├── fragment_expansion │ │ │ │ │ └── blob │ │ │ │ │ │ └── master │ │ │ │ │ │ └── fragment_expansion.7ca78766.ipynb.svg │ │ │ │ ├── practical_cheminformatics_tutorials.7ca78766.svg │ │ │ │ ├── rd_filters.7ca78766.svg │ │ │ │ └── useful_rdkit_utils.7ca78766.svg │ │ │ │ ├── PattanaikL │ │ │ │ └── GeoMol.7ca78766.svg │ │ │ │ ├── PhilippJunk │ │ │ │ └── homelette.7ca78766.svg │ │ │ │ ├── PhyloSofS-Team │ │ │ │ └── DANCE.7ca78766.svg │ │ │ │ ├── PointSite │ │ │ │ └── PointSite.7ca78766.svg │ │ │ │ ├── Prasanth-Kumar87 │ │ │ │ └── PharmRF.7ca78766.svg │ │ │ │ ├── PriorLabs │ │ │ │ └── tabpfn.7ca78766.svg │ │ │ │ ├── Pymol-Scripts │ │ │ │ └── Pymol-script-repo.7ca78766.svg │ │ │ │ ├── QVina │ │ │ │ └── qvina.7ca78766.svg │ │ │ │ ├── QizhiPei │ │ │ │ └── FABind.7ca78766.svg │ │ │ │ ├── RMeli │ │ │ │ ├── gnina-torch │ │ │ │ │ └── tree │ │ │ │ │ │ └── 0.0.ffe66e1e.2.svg │ │ │ │ └── spyrmsd.7ca78766.svg │ │ │ │ ├── RainCloudPlots │ │ │ │ └── RainCloudPlots.7ca78766.svg │ │ │ │ ├── RekerLab │ │ │ │ ├── ActiveDelta.7ca78766.svg │ │ │ │ ├── DeepDelta.7ca78766.svg │ │ │ │ └── DeltaClassifier.7ca78766.svg │ │ │ │ ├── Ribosome25 │ │ │ │ └── TopoReg_QSAR.7ca78766.svg │ │ │ │ ├── RishalAggarwal │ │ │ │ └── Pharmrl.7ca78766.svg │ │ │ │ ├── Ro5-ai │ │ │ │ └── hydrascreen.7ca78766.svg │ │ │ │ ├── RosettaCommons │ │ │ │ └── RoseTTAFold.7ca78766.svg │ │ │ │ ├── RuiqiangLu │ │ │ │ └── KIDA.7ca78766.svg │ │ │ │ ├── RyanZR │ │ │ │ └── labodock.7ca78766.svg │ │ │ │ ├── SBQ-1999 │ │ │ │ └── CryFold.7ca78766.svg │ │ │ │ ├── SEDenmarkLab │ │ │ │ └── molli.7ca78766.svg │ │ │ │ ├── SENPAI-Molecular-Dynamics │ │ │ │ └── SENPAI.7ca78766.svg │ │ │ │ ├── SENSAAS │ │ │ │ └── sensaas.7ca78766.svg │ │ │ │ ├── SINGROUP │ │ │ │ └── dscribe.7ca78766.svg │ │ │ │ ├── SMU-CATCO │ │ │ │ └── SmartCADD.7ca78766.svg │ │ │ │ ├── SMVDGroup │ │ │ │ └── SCORCH.7ca78766.svg │ │ │ │ ├── Saeedmomo │ │ │ │ └── Consensus_Holistic_Virtual_Screening.7ca78766.svg │ │ │ │ ├── SaisaiSun │ │ │ │ └── RLaffinity.7ca78766.svg │ │ │ │ ├── Saoge123 │ │ │ │ └── PocketFlow.7ca78766.svg │ │ │ │ ├── SeonghwanSeo │ │ │ │ ├── OpenPharmaco.7ca78766.svg │ │ │ │ └── PharmacoNet.7ca78766.svg │ │ │ │ ├── Shaoruisun │ │ │ │ └── CL-GNN.7ca78766.svg │ │ │ │ ├── Shen-Lab │ │ │ │ └── DeepAffinity.7ca78766.svg │ │ │ │ ├── ShenAoAO │ │ │ │ └── PGBind.7ca78766.svg │ │ │ │ ├── ShipraMalhotra │ │ │ │ └── PocketDruggability.7ca78766.svg │ │ │ │ ├── Shiska07 │ │ │ │ └── Cheminformatics-and-Drug-Discovery.7ca78766.svg │ │ │ │ ├── SigmaGenX │ │ │ │ └── TamGen.7ca78766.svg │ │ │ │ ├── SongXia-NYU │ │ │ │ └── DiffDock-NMDN.7ca78766.svg │ │ │ │ ├── SongtaoLiu0823 │ │ │ │ └── SDDBench.7ca78766.svg │ │ │ │ ├── SqrtNegInf │ │ │ │ └── SMARTS.7ca78766.svg │ │ │ │ ├── StefanKohlbacher │ │ │ │ └── QuantPharmacophore.7ca78766.svg │ │ │ │ ├── Steven51516 │ │ │ │ └── FlexMol.7ca78766.svg │ │ │ │ ├── Suryanarayanan-Balaji │ │ │ │ └── GPT-MolBERTa.7ca78766.svg │ │ │ │ ├── THGLab │ │ │ │ ├── LP-PDBBind.7ca78766.svg │ │ │ │ └── PDBBind-Opt.7ca78766.svg │ │ │ │ ├── TUCAN-nest │ │ │ │ └── TUCAN.7ca78766.svg │ │ │ │ ├── TheLuoFengLab │ │ │ │ └── ChemFM.7ca78766.svg │ │ │ │ ├── Thinklab-SJTU │ │ │ │ └── awesome-molecular-docking.7ca78766.svg │ │ │ │ ├── ThomasJewson │ │ │ │ └── Molecular3DLengthDescriptors.7ca78766.svg │ │ │ │ ├── ThomasSu1 │ │ │ │ └── SynthMol.7ca78766.svg │ │ │ │ ├── TuomoKalliokoski │ │ │ │ └── HASTEN.7ca78766.svg │ │ │ │ ├── UAMCAntwerpen │ │ │ │ ├── 2040FBDBIC.7ca78766.svg │ │ │ │ └── LEADD.7ca78766.svg │ │ │ │ ├── UnixJunkie │ │ │ │ ├── ACPC.7ca78766.svg │ │ │ │ ├── FASMIFRA.7ca78766.svg │ │ │ │ ├── MMO.7ca78766.svg │ │ │ │ ├── chemoinfo_recipes.7ca78766.svg │ │ │ │ └── smi2sdf3d.7ca78766.svg │ │ │ │ ├── VV123 │ │ │ │ └── cMolGPT.7ca78766.svg │ │ │ │ ├── Valdes-Tresanco-MS │ │ │ │ └── gmx_MMPBSA.7ca78766.svg │ │ │ │ ├── Vencent-Won │ │ │ │ └── KRGTS-public.7ca78766.svg │ │ │ │ ├── Vfold-RNA │ │ │ │ └── SPRank.7ca78766.svg │ │ │ │ ├── VicFisher │ │ │ │ └── DiffPhore.7ca78766.svg │ │ │ │ ├── VirtualFlow │ │ │ │ ├── VFLP.ffe66e1e.svg │ │ │ │ └── VFVS.7ca78766.svg │ │ │ │ ├── WIMNZhao │ │ │ │ └── AIR │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── Wang-Lin-boop │ │ │ │ └── GeminiMol.7ca78766.svg │ │ │ │ ├── WangDHg │ │ │ │ └── GADIFF.7ca78766.svg │ │ │ │ ├── WeilabMSU │ │ │ │ └── TopoFormer.7ca78766.svg │ │ │ │ ├── WhitestoneYang │ │ │ │ └── spoc.7ca78766.svg │ │ │ │ ├── XiaohuaZhangLLNL │ │ │ │ ├── VinaLC.7ca78766.svg │ │ │ │ └── conveyorlc.7ca78766.svg │ │ │ │ ├── XieResearchGroup │ │ │ │ └── Physics-aware-Multiplex-GNN.7ca78766.svg │ │ │ │ ├── XinhaoLi74 │ │ │ │ ├── Hierarchical-QSAR-Modeling.7ca78766.svg │ │ │ │ └── MolPMoFiT.7ca78766.svg │ │ │ │ ├── XueZhe-Zachary │ │ │ │ └── TargetSA.7ca78766.svg │ │ │ │ ├── YAMACS-SML │ │ │ │ └── YAMACS.7ca78766.svg │ │ │ │ ├── YangLing0818 │ │ │ │ └── BindDM.7ca78766.svg │ │ │ │ ├── YanjingLiLi │ │ │ │ └── GNINA_Knowledge_Distillation.7ca78766.svg │ │ │ │ ├── ZIFODS │ │ │ │ └── Open_ChemSearch.7ca78766.svg │ │ │ │ ├── ZRF-ZRF │ │ │ │ └── LVpocket.7ca78766.svg │ │ │ │ ├── Zhang-Runze │ │ │ │ └── PackDock.7ca78766.svg │ │ │ │ ├── ZimmermanGroup │ │ │ │ └── conformer-rl.7ca78766.svg │ │ │ │ ├── aamini │ │ │ │ └── chemprop.7ca78766.svg │ │ │ │ ├── abhinadduri │ │ │ │ └── panspecies-dti.7ca78766.svg │ │ │ │ ├── acellera │ │ │ │ └── acegen-open.7ca78766.svg │ │ │ │ ├── aeghnnsw │ │ │ │ └── TopMT.7ca78766.svg │ │ │ │ ├── ahu-bioinf-lab │ │ │ │ └── MOMO-master.7ca78766.svg │ │ │ │ ├── akensert │ │ │ │ └── molgraph.7ca78766.svg │ │ │ │ ├── akihoni │ │ │ │ └── molecular_generation_GA.7ca78766.svg │ │ │ │ ├── akiyamalab │ │ │ │ └── restretto.7ca78766.svg │ │ │ │ ├── alanwilter │ │ │ │ └── acpype.7ca78766.svg │ │ │ │ ├── alchemistry │ │ │ │ ├── alchemical-best-practices.7ca78766.svg │ │ │ │ └── alchemlyb.7ca78766.svg │ │ │ │ ├── ale94mleon │ │ │ │ └── MolDrug.7ca78766.svg │ │ │ │ ├── alepandini │ │ │ │ └── MDSubSampler.7ca78766.svg │ │ │ │ ├── alexarnimueller │ │ │ │ └── cats-descriptor.7ca78766.svg │ │ │ │ ├── alexgcsa │ │ │ │ └── auto-admet.7ca78766.svg │ │ │ │ ├── amine179 │ │ │ │ └── DrugDesign.7ca78766.svg │ │ │ │ ├── andrewlee1030 │ │ │ │ └── Emin-A-First-Principles-Thermochemical-Descriptor-for-Predicting-Molecular-Synthesizability.7ca78766.svg │ │ │ │ ├── apache │ │ │ │ └── airflow.7ca78766.svg │ │ │ │ ├── aqlaboratory │ │ │ │ ├── QuickBind.7ca78766.svg │ │ │ │ └── openfold.7ca78766.svg │ │ │ │ ├── argonne-lcf │ │ │ │ └── balsam.7ca78766.svg │ │ │ │ ├── arnabpune │ │ │ │ └── SPOTLIGHT.7ca78766.svg │ │ │ │ ├── arneschneuing │ │ │ │ └── DiffSBDD.7ca78766.svg │ │ │ │ ├── arosbio │ │ │ │ └── cpsign.7ca78766.svg │ │ │ │ ├── arose │ │ │ │ └── simpletraj.7ca78766.svg │ │ │ │ ├── arthuc01 │ │ │ │ └── 2d-pharmacophore-search.7ca78766.svg │ │ │ │ ├── asarigun │ │ │ │ └── DrugGEN.7ca78766.svg │ │ │ │ ├── ashipiling │ │ │ │ └── GPT_3DSMILES.7ca78766.svg │ │ │ │ ├── ashvardanian │ │ │ │ └── usearch-molecules.7ca78766.svg │ │ │ │ ├── aspuru-guzik-group │ │ │ │ ├── group-selfies.7ca78766.svg │ │ │ │ ├── selfies.7ca78766.svg │ │ │ │ └── stoned-selfies.ffe66e1e.svg │ │ │ │ ├── atfrank │ │ │ │ └── SampleDock.7ca78766.svg │ │ │ │ ├── aws-samples │ │ │ │ └── eggnet-equivariant-graph-of-graph-neural-network.7ca78766.svg │ │ │ │ ├── awslabs │ │ │ │ └── dgl-lifesci.7ca78766.svg │ │ │ │ ├── azamanos │ │ │ │ └── HydraProt.7ca78766.svg │ │ │ │ ├── azevedolab │ │ │ │ ├── SFSXplorer.7ca78766.svg │ │ │ │ └── sandres.7ca78766.svg │ │ │ │ ├── baoilleach │ │ │ │ └── deepsmiles.7ca78766.svg │ │ │ │ ├── basf │ │ │ │ └── MolPipeline.7ca78766.svg │ │ │ │ ├── bayer-science-for-a-better-life │ │ │ │ └── Img2Mol.7ca78766.svg │ │ │ │ ├── bbaillif │ │ │ │ └── genbench3d.7ca78766.svg │ │ │ │ ├── benb111 │ │ │ │ └── awesome-small-molecule-ml.7ca78766.svg │ │ │ │ ├── benderb1 │ │ │ │ └── rosettagpcr.7ca78766.svg │ │ │ │ ├── bigginlab │ │ │ │ ├── ABFE_workflow.7ca78766.svg │ │ │ │ └── aescore.7ca78766.svg │ │ │ │ ├── biocheming │ │ │ │ └── watvina.7ca78766.svg │ │ │ │ ├── biomed-AI │ │ │ │ ├── AIxFuse.7ca78766.svg │ │ │ │ ├── DRlinker.7ca78766.svg │ │ │ │ └── DiffDec │ │ │ │ │ └── blob │ │ │ │ │ └── master │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ ├── bjing2016 │ │ │ │ ├── alphaflow.7ca78766.svg │ │ │ │ └── scalar-fields.7ca78766.svg │ │ │ │ ├── bjodah │ │ │ │ └── chempy.7ca78766.svg │ │ │ │ ├── bjornwallner │ │ │ │ └── DockQ.7ca78766.svg │ │ │ │ ├── bm2-lab │ │ │ │ ├── FL-QSAR.7ca78766.svg │ │ │ │ └── X-MOL.7ca78766.svg │ │ │ │ ├── bowen-gao │ │ │ │ ├── DrugClip.7ca78766.svg │ │ │ │ └── SIU.7ca78766.svg │ │ │ │ ├── bozdaglab │ │ │ │ └── Top_DTI.7ca78766.svg │ │ │ │ ├── bp-kelley │ │ │ │ └── descriptastorus.7ca78766.svg │ │ │ │ ├── bpmunson │ │ │ │ └── polygon.7ca78766.svg │ │ │ │ ├── brianjimenez │ │ │ │ └── pydock_tutorial.7ca78766.svg │ │ │ │ ├── brueckna2020 │ │ │ │ └── MDFit.7ca78766.svg │ │ │ │ ├── bsaliou │ │ │ │ └── ChemPrice.7ca78766.svg │ │ │ │ ├── bussilab │ │ │ │ └── MDRefine.7ca78766.svg │ │ │ │ ├── camlab-ethz │ │ │ │ └── GEMS.7ca78766.svg │ │ │ │ ├── cansyl │ │ │ │ └── DEEPScreen.7ca78766.svg │ │ │ │ ├── carbonsilicon-ai │ │ │ │ └── CarsiDock.7ca78766.svg │ │ │ │ ├── cbaldauf │ │ │ │ └── paradocks.7ca78766.svg │ │ │ │ ├── cbedart │ │ │ │ └── PCCL.7ca78766.svg │ │ │ │ ├── cbouy │ │ │ │ └── mols2grid.7ca78766.svg │ │ │ │ ├── cch1999 │ │ │ │ └── posecheck.7ca78766.svg │ │ │ │ ├── ccsb-scripps │ │ │ │ └── AutoDock-Vina.7ca78766.svg │ │ │ │ ├── cctbx │ │ │ │ └── cctbx_project.7ca78766.svg │ │ │ │ ├── chaidiscovery │ │ │ │ └── chai-lab.7ca78766.svg │ │ │ │ ├── chainer │ │ │ │ └── chainer-chemistry.7ca78766.svg │ │ │ │ ├── chang-group │ │ │ │ └── ICoN.7ca78766.svg │ │ │ │ ├── chao1224 │ │ │ │ └── NeuralMD.7ca78766.svg │ │ │ │ ├── charles-abreu │ │ │ │ └── GRaSP.7ca78766.svg │ │ │ │ ├── charnley │ │ │ │ └── rmsd.7ca78766.svg │ │ │ │ ├── chembl │ │ │ │ ├── ChEMBL_Structure_Pipeline.7ca78766.svg │ │ │ │ └── FPSim2.7ca78766.svg │ │ │ │ ├── chemosim-lab │ │ │ │ └── ProLIF.7ca78766.svg │ │ │ │ ├── chemprop │ │ │ │ └── chemprop.7ca78766.svg │ │ │ │ ├── chengwang88 │ │ │ │ └── vina4dv.7ca78766.svg │ │ │ │ ├── chenxiaowei-vincent │ │ │ │ └── XGraphBoost.7ca78766.svg │ │ │ │ ├── choderalab │ │ │ │ ├── espaloma.7ca78766.svg │ │ │ │ └── openmmtools.7ca78766.svg │ │ │ │ ├── chopralab │ │ │ │ └── lemon.7ca78766.svg │ │ │ │ ├── chython │ │ │ │ └── chython.7ca78766.svg │ │ │ │ ├── ci-lab-cz │ │ │ │ ├── crem-dock.7ca78766.svg │ │ │ │ ├── easydock │ │ │ │ │ └── tree │ │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── pharmd.7ca78766.svg │ │ │ │ └── streamd.7ca78766.svg │ │ │ │ ├── cieplinski-tobiasz │ │ │ │ └── smina-docking-benchmark.7ca78766.svg │ │ │ │ ├── cimm-kzn │ │ │ │ └── 3D-MIL-QSAR.7ca78766.svg │ │ │ │ ├── cisert │ │ │ │ └── rescoss_logp_ml.7ca78766.svg │ │ │ │ ├── clinfo │ │ │ │ ├── SBMolGen.7ca78766.svg │ │ │ │ └── VGAE-MCTS.7ca78766.svg │ │ │ │ ├── colbyford │ │ │ │ └── PyMOLfold.7ca78766.svg │ │ │ │ ├── cole-group │ │ │ │ └── FEgrow.7ca78766.svg │ │ │ │ ├── coleygroup │ │ │ │ ├── molpal.7ca78766.svg │ │ │ │ ├── pyscreener.7ca78766.svg │ │ │ │ ├── shepherd.7ca78766.svg │ │ │ │ └── sparrow.7ca78766.svg │ │ │ │ ├── college-of-pharmacy-gachon-university │ │ │ │ └── SMPLIP-Score.7ca78766.svg │ │ │ │ ├── compsciencelab │ │ │ │ ├── ATM_benchmark │ │ │ │ │ └── tree │ │ │ │ │ │ └── main │ │ │ │ │ │ └── ATM_With_NNPs.7ca78766.svg │ │ │ │ └── mdCATH.7ca78766.svg │ │ │ │ ├── concept-lab │ │ │ │ └── SiteFerret.7ca78766.svg │ │ │ │ ├── connorcoley │ │ │ │ ├── conv_qsar_fast.7ca78766.svg │ │ │ │ └── scscore.7ca78766.svg │ │ │ │ ├── cosconatilab │ │ │ │ ├── PyRMD.7ca78766.svg │ │ │ │ └── PyRMD.ffe66e1e.svg │ │ │ │ ├── csbarak │ │ │ │ └── MolOpt_Students_2023.7ca78766.svg │ │ │ │ ├── cthoyt │ │ │ │ ├── chembl-downloader.7ca78766.svg │ │ │ │ └── drugbank_downloader.7ca78766.svg │ │ │ │ ├── cucpbioinfo │ │ │ │ └── Mol-Zero-GAN.7ca78766.svg │ │ │ │ ├── cyangNYU │ │ │ │ └── Lin_F9_test.7ca78766.svg │ │ │ │ ├── dagster-io │ │ │ │ └── dagster.7ca78766.svg │ │ │ │ ├── dahvida │ │ │ │ └── AIC_Finder.7ca78766.svg │ │ │ │ ├── danielvlla │ │ │ │ └── Few-Shot-Learning-for-Low-Data-Drug-Discovery.7ca78766.svg │ │ │ │ ├── darrenjhsu │ │ │ │ └── tiny_IFD.7ca78766.svg │ │ │ │ ├── dask │ │ │ │ └── dask.7ca78766.svg │ │ │ │ ├── data2code │ │ │ │ └── afpdb.7ca78766.svg │ │ │ │ ├── dataform-co │ │ │ │ └── dataform.7ca78766.svg │ │ │ │ ├── datagrok-ai │ │ │ │ └── admetica.7ca78766.svg │ │ │ │ ├── datamol-io │ │ │ │ ├── datamol.7ca78766.svg │ │ │ │ ├── graphium.7ca78766.svg │ │ │ │ ├── molfeat.7ca78766.svg │ │ │ │ └── splito.7ca78766.svg │ │ │ │ ├── davidbajusz │ │ │ │ └── fpkit.7ca78766.svg │ │ │ │ ├── davidbuterez │ │ │ │ └── mf-pcba.7ca78766.svg │ │ │ │ ├── decortja │ │ │ │ └── BCL_for_XpKa-Manuscript.7ca78766.svg │ │ │ │ ├── deepchem │ │ │ │ └── deepchem.7ca78766.svg │ │ │ │ ├── deepmodeling │ │ │ │ └── Uni-Mol.7ca78766.svg │ │ │ │ ├── devalab │ │ │ │ └── DeepPocket.7ca78766.svg │ │ │ │ ├── discoverdata │ │ │ │ └── parallel-PLANTS.7ca78766.svg │ │ │ │ ├── divelab │ │ │ │ ├── AIRS │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ └── GraphBP.7ca78766.svg │ │ │ │ ├── dkoes │ │ │ │ └── qsar-tools.7ca78766.svg │ │ │ │ ├── dockstring │ │ │ │ └── dockstring.7ca78766.svg │ │ │ │ ├── dooo12332 │ │ │ │ └── AlphaTraj.7ca78766.svg │ │ │ │ ├── dphansti │ │ │ │ └── CORAL.7ca78766.svg │ │ │ │ ├── dptech-corp │ │ │ │ ├── Uni-Dock-Benchmarks.7ca78766.svg │ │ │ │ ├── Uni-Dock.7ca78766.svg │ │ │ │ └── Uni-GBSA.7ca78766.svg │ │ │ │ ├── drorlab │ │ │ │ └── GLOW_IVES.7ca78766.svg │ │ │ │ ├── drug-designer │ │ │ │ └── GEO-BERT.7ca78766.svg │ │ │ │ ├── duaibeom │ │ │ │ └── MolFinder.7ca78766.svg │ │ │ │ ├── dunni3 │ │ │ │ └── FlowMol.7ca78766.svg │ │ │ │ ├── durrantlab │ │ │ │ ├── EnOpt.7ca78766.svg │ │ │ │ ├── POVME.7ca78766.svg │ │ │ │ ├── binana.7ca78766.svg │ │ │ │ ├── censible.7ca78766.svg │ │ │ │ ├── deepfrag.7ca78766.svg │ │ │ │ ├── dimorphite_dl.7ca78766.svg │ │ │ │ ├── fpocketweb.7ca78766.svg │ │ │ │ ├── gypsum_dl.7ca78766.svg │ │ │ │ ├── pyrite.7ca78766.svg │ │ │ │ └── subpex.7ca78766.svg │ │ │ │ ├── ecrl │ │ │ │ └── padelpy.7ca78766.svg │ │ │ │ ├── ecust-hc │ │ │ │ └── ScaffoldGVAE.7ca78766.svg │ │ │ │ ├── eddyblue │ │ │ │ └── FWAVina │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── ehoogeboom │ │ │ │ └── e3_diffusion_for_molecules.7ca78766.svg │ │ │ │ ├── ekraka │ │ │ │ └── SSnet.7ca78766.svg │ │ │ │ ├── elilillyco │ │ │ │ └── LillyMol.7ca78766.svg │ │ │ │ ├── emdgroup │ │ │ │ └── baybe.7ca78766.svg │ │ │ │ ├── ersilia-os │ │ │ │ └── zaira-chem.7ca78766.svg │ │ │ │ ├── evo-design │ │ │ │ └── evo.7ca78766.svg │ │ │ │ ├── f48r1 │ │ │ │ └── fragsmiles.7ca78766.svg │ │ │ │ ├── facebookresearch │ │ │ │ └── esm.7ca78766.svg │ │ │ │ ├── feiglab │ │ │ │ └── idpgan.7ca78766.svg │ │ │ │ ├── fengshikun │ │ │ │ └── UniMAP.7ca78766.svg │ │ │ │ ├── fengyuewuya │ │ │ │ └── EquiPocket.7ca78766.svg │ │ │ │ ├── fibonaccirabbits │ │ │ │ └── allo.7ca78766.svg │ │ │ │ ├── flatironinstitute │ │ │ │ └── ExEnDiff.7ca78766.svg │ │ │ │ ├── flatkinson │ │ │ │ └── standardiser.7ca78766.svg │ │ │ │ ├── flyteorg │ │ │ │ └── flyte.7ca78766.svg │ │ │ │ ├── foralan │ │ │ │ └── EquiBoost.7ca78766.svg │ │ │ │ ├── forlilab │ │ │ │ ├── CryoXKit.7ca78766.svg │ │ │ │ ├── Meeko.7ca78766.svg │ │ │ │ └── Ringtail.svg │ │ │ │ ├── francescopatane96 │ │ │ │ └── Computer_aided_drug_discovery_kit │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── futianfan │ │ │ │ ├── DST.7ca78766.svg │ │ │ │ └── reinforced-genetic-algorithm.7ca78766.svg │ │ │ │ ├── gandrianov │ │ │ │ └── vScreenML2.7ca78766.svg │ │ │ │ ├── gaojianl │ │ │ │ └── TransFoxMol.7ca78766.svg │ │ │ │ ├── gcorso │ │ │ │ └── DiffDock.7ca78766.svg │ │ │ │ ├── genesis-release-r-ccs │ │ │ │ └── genesis.7ca78766.svg │ │ │ │ ├── genki-kudo │ │ │ │ └── SINCHO-H2L.7ca78766.svg │ │ │ │ ├── gentle1999 │ │ │ │ └── qm9star_query.7ca78766.svg │ │ │ │ ├── gersteinlab │ │ │ │ └── GenAI4Drug.7ca78766.svg │ │ │ │ ├── gfzhou │ │ │ │ └── OpenVS.7ca78766.svg │ │ │ │ ├── giaguaro │ │ │ │ └── PROTACable.7ca78766.svg │ │ │ │ ├── girke-lab │ │ │ │ ├── chemminetools.7ca78766.svg │ │ │ │ └── eiR.7ca78766.svg │ │ │ │ ├── gitter-lab │ │ │ │ └── active-learning-drug-discovery.7ca78766.svg │ │ │ │ ├── gkxiao │ │ │ │ └── BBB-score.7ca78766.svg │ │ │ │ ├── gloglita │ │ │ │ └── idock.7ca78766.svg │ │ │ │ ├── gmum │ │ │ │ ├── RetroGFN.7ca78766.svg │ │ │ │ ├── mldd23.7ca78766.svg │ │ │ │ └── umwpl2021.7ca78766.svg │ │ │ │ ├── gnina │ │ │ │ └── gnina.7ca78766.svg │ │ │ │ ├── google-deepmind │ │ │ │ └── alphafold.7ca78766.svg │ │ │ │ ├── google-research │ │ │ │ └── google-research │ │ │ │ │ └── tree │ │ │ │ │ └── master │ │ │ │ │ └── mol_dqn.7ca78766.svg │ │ │ │ ├── graph-0 │ │ │ │ └── jodo.7ca78766.svg │ │ │ │ ├── gregory-kyro │ │ │ │ ├── ChemSpaceAL.7ca78766.svg │ │ │ │ ├── HAC-Net.7ca78766.svg │ │ │ │ └── T-ALPHA.7ca78766.svg │ │ │ │ ├── grisoniFr │ │ │ │ ├── scaffold_hopping_whales │ │ │ │ │ └── blob │ │ │ │ │ │ └── master │ │ │ │ │ │ └── code │ │ │ │ │ │ └── virtual_screening_pipeline.7ca78766.ipynb.svg │ │ │ │ └── whales_descriptors.7ca78766.svg │ │ │ │ ├── guaguabujianle │ │ │ │ ├── GIGN.7ca78766.svg │ │ │ │ └── MGraphDTA.7ca78766.svg │ │ │ │ ├── guanjq │ │ │ │ └── targetdiff.7ca78766.svg │ │ │ │ ├── guidotiana │ │ │ │ └── Milbinding.7ca78766.svg │ │ │ │ ├── guyuehuo │ │ │ │ └── opendock.7ca78766.svg │ │ │ │ ├── hachmannlab │ │ │ │ └── chemml.7ca78766.svg │ │ │ │ ├── haddocking │ │ │ │ └── pdb-tools.7ca78766.svg │ │ │ │ ├── hagax8 │ │ │ │ └── ugtm.7ca78766.svg │ │ │ │ ├── haiping1010 │ │ │ │ ├── DeepBindGCN.7ca78766.svg │ │ │ │ └── DeepBindRG.7ca78766.svg │ │ │ │ ├── haoyang9688 │ │ │ │ └── POKMOL3D │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── harry-maan │ │ │ │ └── gmx_qk.7ca78766.svg │ │ │ │ ├── heshida01 │ │ │ │ └── CLOP-hERG │ │ │ │ │ └── blob │ │ │ │ │ └── main │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ ├── hhz-lab │ │ │ │ └── PinMyMetal.7ca78766.svg │ │ │ │ ├── hjy23 │ │ │ │ └── GeoNet.7ca78766.svg │ │ │ │ ├── hnlab │ │ │ │ └── BindingNet.7ca78766.svg │ │ │ │ ├── howzh728 │ │ │ │ └── GRELinker.7ca78766.svg │ │ │ │ ├── http: │ │ │ │ └── github.com │ │ │ │ │ └── TuomoKalliokoski │ │ │ │ │ └── SpaceHASTEN.7ca78766.svg │ │ │ │ ├── https: │ │ │ │ └── gisthub.com │ │ │ │ │ └── jvansan │ │ │ │ │ └── e331ac29c00806c993b3709ad8d11fce.7ca78766.svg │ │ │ │ ├── hussius │ │ │ │ └── deeplearning-biology.svg │ │ │ │ ├── i-Molecule │ │ │ │ ├── bitenet.7ca78766.svg │ │ │ │ └── graphLambda.7ca78766.svg │ │ │ │ ├── i-TripleD │ │ │ │ └── iScore.7ca78766.svg │ │ │ │ ├── iSCBTeam │ │ │ │ └── ChemoDOTS.7ca78766.svg │ │ │ │ ├── iamysk │ │ │ │ └── AFsample2.7ca78766.svg │ │ │ │ ├── iceplussss │ │ │ │ └── QSAR-Complete.7ca78766.svg │ │ │ │ ├── idrugLab │ │ │ │ └── FG-BERT.7ca78766.svg │ │ │ │ ├── ifyoungnet │ │ │ │ ├── ADMETlab.7ca78766.svg │ │ │ │ └── Chemopy.ffe66e1e.svg │ │ │ │ ├── igashov │ │ │ │ └── DiffLinker.7ca78766.svg │ │ │ │ ├── iipharma │ │ │ │ └── transpharmer-repo.7ca78766.svg │ │ │ │ ├── ikmckenz │ │ │ │ └── adme-pred-py.7ca78766.svg │ │ │ │ ├── inpacdb │ │ │ │ └── POAP.7ca78766.svg │ │ │ │ ├── insilichem │ │ │ │ └── tangram.7ca78766.svg │ │ │ │ ├── insilicomedicine │ │ │ │ ├── COSMIC.7ca78766.svg │ │ │ │ └── GENTRL.7ca78766.svg │ │ │ │ ├── isayev │ │ │ │ └── ReLeaSE.7ca78766.svg │ │ │ │ ├── isayevlab │ │ │ │ └── Auto3D_pkg.7ca78766.svg │ │ │ │ ├── iwatobipen │ │ │ │ └── QSAR_TOOLBOX.7ca78766.svg │ │ │ │ ├── jacquesboitreaud │ │ │ │ └── OptiMol.7ca78766.svg │ │ │ │ ├── jairesdesousa │ │ │ │ └── guidemol.7ca78766.svg │ │ │ │ ├── jamesgleave │ │ │ │ ├── Deep-Docking-NonAutomated.7ca78766.svg │ │ │ │ └── DeepDockingGUI.7ca78766.svg │ │ │ │ ├── jcorreia11 │ │ │ │ └── SMILESAugmentation.7ca78766.svg │ │ │ │ ├── jeah-z │ │ │ │ └── IFP-RNN.7ca78766.svg │ │ │ │ ├── jeffrichardchemistry │ │ │ │ ├── pyADA.7ca78766.svg │ │ │ │ └── pyCheckmol.7ca78766.svg │ │ │ │ ├── jensengroup │ │ │ │ └── propka.7ca78766.svg │ │ │ │ ├── jiaxianyan │ │ │ │ └── DeltaDock.7ca78766.svg │ │ │ │ ├── jivankandel │ │ │ │ ├── PUResNet.7ca78766.svg │ │ │ │ └── PUResNetV2.7ca78766.0.svg │ │ │ │ ├── jjhelmus │ │ │ │ └── nmrglue.7ca78766.svg │ │ │ │ ├── jkarolczak │ │ │ │ └── ligands-classification.7ca78766.svg │ │ │ │ ├── jku-vds-lab │ │ │ │ ├── cime.7ca78766.svg │ │ │ │ └── reaction-cime.7ca78766.svg │ │ │ │ ├── jlinghu │ │ │ │ └── AIS-Ensemble-model.7ca78766.svg │ │ │ │ ├── jmohammadmaleki │ │ │ │ └── OWPCP.7ca78766.svg │ │ │ │ ├── joewah │ │ │ │ └── PheSAExamples.7ca78766.svg │ │ │ │ ├── jonghyunlee1993 │ │ │ │ └── DLM-DTI_hint-based-learning │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── josan82 │ │ │ │ └── chimera_p4.7ca78766.svg │ │ │ │ ├── jostorge │ │ │ │ └── diffusion-hopping.7ca78766.svg │ │ │ │ ├── jr-marchand │ │ │ │ └── caviar.7ca78766.svg │ │ │ │ ├── jscant │ │ │ │ └── PointVS.7ca78766.svg │ │ │ │ ├── jssweller │ │ │ │ └── DrugHIVE.7ca78766.svg │ │ │ │ ├── jtson82 │ │ │ │ └── graphbar.7ca78766.svg │ │ │ │ ├── juanniwu │ │ │ │ └── t-smiles.7ca78766.svg │ │ │ │ ├── junxia97 │ │ │ │ └── Mole-BERT.7ca78766.svg │ │ │ │ ├── jvalegre │ │ │ │ ├── aqme.7ca78766.svg │ │ │ │ └── robert.7ca78766.svg │ │ │ │ ├── jvlehtonen │ │ │ │ ├── brutenib.7ca78766.svg │ │ │ │ └── overlap-toolkit.7ca78766.svg │ │ │ │ ├── jwohlwend │ │ │ │ └── boltz.ffe66e1e.svg │ │ │ │ ├── jwxia2014 │ │ │ │ └── MUBD-DecoyMaker2.7ca78766.0.svg │ │ │ │ ├── kamilpytlak │ │ │ │ └── MoleculaPy.7ca78766.svg │ │ │ │ ├── karanicolaslab │ │ │ │ ├── combichem.7ca78766.svg │ │ │ │ └── vScreenML.7ca78766.svg │ │ │ │ ├── karma211225 │ │ │ │ └── KarmaLoop.7ca78766.svg │ │ │ │ ├── kedro-org │ │ │ │ └── kedro.7ca78766.svg │ │ │ │ ├── keiradams │ │ │ │ └── squid.7ca78766.svg │ │ │ │ ├── keiserlab │ │ │ │ ├── LUNA.7ca78766.svg │ │ │ │ ├── autoparty.7ca78766.svg │ │ │ │ ├── e3fp.7ca78766.svg │ │ │ │ ├── rad.7ca78766.svg │ │ │ │ └── torch_pgn.7ca78766.svg │ │ │ │ ├── kexinhuang12345 │ │ │ │ └── DeepPurpose.7ca78766.svg │ │ │ │ ├── khinsen │ │ │ │ └── mmtk.7ca78766.svg │ │ │ │ ├── khodabandeh-ali │ │ │ │ └── BoKDiff.7ca78766.svg │ │ │ │ ├── koji11235 │ │ │ │ ├── AQDnet.7ca78766.svg │ │ │ │ └── MSECIFv2.7ca78766.svg │ │ │ │ ├── kotori-y │ │ │ │ └── pySmash.7ca78766.svg │ │ │ │ ├── ku-cosbi │ │ │ │ └── deepallo.7ca78766.svg │ │ │ │ ├── kuangxh9 │ │ │ │ └── SuperWater.7ca78766.svg │ │ │ │ ├── kullik01 │ │ │ │ └── pymol-open-source-windows-setup.7ca78766.svg │ │ │ │ ├── kyonofx │ │ │ │ └── mlcgmd.7ca78766.svg │ │ │ │ ├── lanl │ │ │ │ └── minervachem.7ca78766.svg │ │ │ │ ├── larngroup │ │ │ │ └── GAN-Drug-Generator.7ca78766.svg │ │ │ │ ├── ld139 │ │ │ │ ├── ApoDock_public.7ca78766.svg │ │ │ │ └── ConBAP.7ca78766.svg │ │ │ │ ├── ldx022 │ │ │ │ └── hybrid-SA-IFD.7ca78766.svg │ │ │ │ ├── leelasd │ │ │ │ └── ChemMORT.7ca78766.svg │ │ │ │ ├── lennylv │ │ │ │ └── CAPLA.7ca78766.svg │ │ │ │ ├── li-jin-xing │ │ │ │ └── RDPSOVina.7ca78766.svg │ │ │ │ ├── liang2508 │ │ │ │ └── CPIScore.7ca78766.svg │ │ │ │ ├── lich-uct │ │ │ │ └── syba.7ca78766.svg │ │ │ │ ├── licheng-xu-echo │ │ │ │ └── SPMS.7ca78766.svg │ │ │ │ ├── ligaili01 │ │ │ │ └── PLA-STGCN.7ca78766.svg │ │ │ │ ├── lightdock │ │ │ │ └── lightdock.7ca78766.svg │ │ │ │ ├── lingcon01 │ │ │ │ └── SuScore.7ca78766.svg │ │ │ │ ├── linresearchgroup │ │ │ │ └── RRCGAN_Molecules.7ca78766.svg │ │ │ │ ├── llldddmmm │ │ │ │ └── Code-FraHMT.7ca78766.svg │ │ │ │ ├── llnl │ │ │ │ └── fast.7ca78766.svg │ │ │ │ ├── lmdu │ │ │ │ └── dockey.7ca78766.svg │ │ │ │ ├── lmmentel │ │ │ │ └── awesome-python-chemistry.7ca78766.svg │ │ │ │ ├── longlongman │ │ │ │ └── DESERT.7ca78766.svg │ │ │ │ ├── lujiarui │ │ │ │ └── Str2Str.7ca78766.svg │ │ │ │ ├── luost26 │ │ │ │ └── 3D-Generative-SBDD.7ca78766.svg │ │ │ │ ├── luwei0917 │ │ │ │ ├── DynamicBind.7ca78766.svg │ │ │ │ └── TankBind.7ca78766.svg │ │ │ │ ├── maabuu │ │ │ │ ├── posebusters.7ca78766.svg │ │ │ │ └── posebusters_em.7ca78766.svg │ │ │ │ ├── martin-sicho │ │ │ │ └── genui.7ca78766.svg │ │ │ │ ├── matteoferla │ │ │ │ ├── Fragmenstein.7ca78766.svg │ │ │ │ └── Fragment-hit-follow-up-chemistry.7ca78766.svg │ │ │ │ ├── mattragoza │ │ │ │ └── liGAN.7ca78766.svg │ │ │ │ ├── mcocdawc │ │ │ │ └── chemcoord.7ca78766.svg │ │ │ │ ├── mcs07 │ │ │ │ ├── CIRpy.7ca78766.svg │ │ │ │ └── MolVS.7ca78766.svg │ │ │ │ ├── mcsorkun │ │ │ │ ├── ChemPlot.7ca78766.svg │ │ │ │ └── Conformer-Search.7ca78766.svg │ │ │ │ ├── mdtraj │ │ │ │ └── mdtraj.7ca78766.svg │ │ │ │ ├── med-sci │ │ │ │ └── teachmecadd │ │ │ │ │ └── tree │ │ │ │ │ └── feature │ │ │ │ │ └── tutorials.7ca78766.svg │ │ │ │ ├── meddwl │ │ │ │ └── psearch.7ca78766.svg │ │ │ │ ├── melaniebrgr │ │ │ │ └── react-chemdoodleweb.7ca78766.svg │ │ │ │ ├── menicgiulia │ │ │ │ └── CPIExtract.7ca78766.svg │ │ │ │ ├── merck │ │ │ │ └── MolPROP.7ca78766.svg │ │ │ │ ├── mgalardini │ │ │ │ └── chembl_tools.7ca78766.svg │ │ │ │ ├── micahwang │ │ │ │ └── RELATION.7ca78766.svg │ │ │ │ ├── microsoft │ │ │ │ ├── AI2BMD.7ca78766.svg │ │ │ │ ├── FS-Mol.7ca78766.svg │ │ │ │ ├── Graphormer.7ca78766.svg │ │ │ │ └── molecule-generation.7ca78766.svg │ │ │ │ ├── miladrayka │ │ │ │ ├── ENS_SCORE_GUI.7ca78766.svg │ │ │ │ ├── ENS_Score.7ca78766.svg │ │ │ │ ├── ET_Score.7ca78766.svg │ │ │ │ ├── GB_Score.7ca78766.svg │ │ │ │ └── convolutional_neural_networks.7ca78766.svg │ │ │ │ ├── mims-harvard │ │ │ │ └── TDC.7ca78766.svg │ │ │ │ ├── mindrank-ai │ │ │ │ └── ChemSAM │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── miralab-ustc │ │ │ │ └── ai4sci-micam.7ca78766.svg │ │ │ │ ├── mizuno-group │ │ │ │ └── TransformerVAE.7ca78766.svg │ │ │ │ ├── ml-jku │ │ │ │ └── MHNfs.4eca1d62.svg │ │ │ │ ├── mms-fcul │ │ │ │ └── PypKa.7ca78766.svg │ │ │ │ ├── mojaie │ │ │ │ ├── chorus.7ca78766.svg │ │ │ │ └── kiwiii.ffe66e1e.svg │ │ │ │ ├── molML │ │ │ │ └── MoleculeACE.7ca78766.svg │ │ │ │ ├── molecularinformatics │ │ │ │ ├── Computational-ADME.7ca78766.svg │ │ │ │ ├── PretrainedAL-VS.7ca78766.svg │ │ │ │ └── roshambo.7ca78766.svg │ │ │ │ ├── molecularmodelinglab │ │ │ │ ├── bigbind.7ca78766.svg │ │ │ │ └── plantain.7ca78766.svg │ │ │ │ ├── molecularsets │ │ │ │ └── moses.7ca78766.svg │ │ │ │ ├── molecule-generator-collection │ │ │ │ └── ChemTSv2.7ca78766.svg │ │ │ │ ├── molinfo-vienna │ │ │ │ ├── CDPKit.7ca78766.svg │ │ │ │ ├── GRADE.7ca78766.svg │ │ │ │ ├── PharmacoMatch.7ca78766.svg │ │ │ │ └── apo2ph4.7ca78766.svg │ │ │ │ ├── molshape │ │ │ │ └── ChemFormula.7ca78766.svg │ │ │ │ ├── moltools │ │ │ │ └── cinemol.7ca78766.svg │ │ │ │ ├── mordred-descriptor │ │ │ │ └── mordred.7ca78766.svg │ │ │ │ ├── mqcomplab.7ca78766.svg │ │ │ │ ├── mqcomplab │ │ │ │ ├── bitbirch.7ca78766.svg │ │ │ │ └── iSIM │ │ │ │ │ └── blob │ │ │ │ │ └── main │ │ │ │ │ └── iSIM_example.7ca78766.ipynb.svg │ │ │ │ ├── mtzgroup │ │ │ │ └── ChemPixCH.7ca78766.svg │ │ │ │ ├── multi-ego │ │ │ │ └── multi-eGO.7ca78766.svg │ │ │ │ ├── mungpeter │ │ │ │ └── Ligand_Enrichment.7ca78766.svg │ │ │ │ ├── mywang1994 │ │ │ │ └── cligen_gen.7ca78766.svg │ │ │ │ ├── naruto7283 │ │ │ │ └── SpotGAN.7ca78766.svg │ │ │ │ ├── nclabhzhang │ │ │ │ └── EMDS.7ca78766.svg │ │ │ │ ├── neudinger │ │ │ │ └── pyDockRMSD.7ca78766.svg │ │ │ │ ├── nikita-0209 │ │ │ │ └── mf-al-gfn.7ca78766.svg │ │ │ │ ├── ninglab │ │ │ │ └── DiffSMol.7ca78766.svg │ │ │ │ ├── nipype │ │ │ │ └── pydra.7ca78766.svg │ │ │ │ ├── nobiastx │ │ │ │ └── diffusion-conformer.7ca78766.svg │ │ │ │ ├── octavian-ganea │ │ │ │ └── equidock_public.7ca78766.svg │ │ │ │ ├── odb9402 │ │ │ │ └── MoleculeTransformer.7ca78766.svg │ │ │ │ ├── oddt │ │ │ │ └── oddt.7ca78766.svg │ │ │ │ ├── ohuelab │ │ │ │ ├── MMGX.7ca78766.svg │ │ │ │ └── PairMap.7ca78766.svg │ │ │ │ ├── oliverjgoldstein │ │ │ │ └── Mol-Rep-Haskell-Bayes.7ca78766.svg │ │ │ │ ├── olsenlabmit │ │ │ │ └── BigSMILES.7ca78766.svg │ │ │ │ ├── olsson-group │ │ │ │ ├── RL-GraphINVENT.7ca78766.svg │ │ │ │ └── sma-md.7ca78766.svg │ │ │ │ ├── open-reaction-database │ │ │ │ └── ord-schema.7ca78766.svg │ │ │ │ ├── openforcefield │ │ │ │ ├── openff-toolkit.7ca78766.svg │ │ │ │ └── protein-ligand-benchmark.7ca78766.svg │ │ │ │ ├── openmm │ │ │ │ ├── openmm.7ca78766.svg │ │ │ │ └── pdbfixer.7ca78766.svg │ │ │ │ ├── orchest │ │ │ │ └── orchest.7ca78766.svg │ │ │ │ ├── osmoai │ │ │ │ └── osmordred.7ca78766.svg │ │ │ │ ├── osu-zxf │ │ │ │ └── DreamRetroer.7ca78766.svg │ │ │ │ ├── oxpig │ │ │ │ ├── AEV-PLIG.7ca78766.svg │ │ │ │ ├── DEVELOP.7ca78766.svg │ │ │ │ ├── DEVELOP │ │ │ │ │ ├── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ │ └── analysis │ │ │ │ │ │ │ └── calc_SC_RDKit.7ca78766.py.svg │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── DeLinker.7ca78766.svg │ │ │ │ ├── MolSnapper.7ca78766.svg │ │ │ │ └── binding-sites.7ca78766.svg │ │ │ │ ├── paiardin │ │ │ │ └── DockingPie.7ca78766.svg │ │ │ │ ├── panwarp │ │ │ │ └── PyL3dMD.7ca78766.svg │ │ │ │ ├── patrickbryant1 │ │ │ │ └── Umol.7ca78766.svg │ │ │ │ ├── pditommaso │ │ │ │ └── awesome-pipeline.7ca78766.svg │ │ │ │ ├── peizhenbai │ │ │ │ └── DrugBAN.7ca78766.svg │ │ │ │ ├── pengxingang │ │ │ │ ├── Pocket2Mol.7ca78766.svg │ │ │ │ └── PocketXMol.7ca78766.svg │ │ │ │ ├── pharmai │ │ │ │ └── plip.7ca78766.svg │ │ │ │ ├── phenixace │ │ │ │ └── TOMG-Bench.7ca78766.svg │ │ │ │ ├── plainerman │ │ │ │ └── DiffDock-Pocket.7ca78766.svg │ │ │ │ ├── playmolecule │ │ │ │ └── ligdream │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── plinder-org │ │ │ │ └── plinder.7ca78766.svg │ │ │ │ ├── ploomber │ │ │ │ └── ploomber.7ca78766.svg │ │ │ │ ├── polyaxon │ │ │ │ └── polyaxon.7ca78766.svg │ │ │ │ ├── popelier-group │ │ │ │ └── ichor.7ca78766.svg │ │ │ │ ├── porekhov │ │ │ │ └── CG_probeMD.7ca78766.svg │ │ │ │ ├── prody │ │ │ │ └── ProDy.7ca78766.svg │ │ │ │ ├── prokia │ │ │ │ └── deepHops.7ca78766.svg │ │ │ │ ├── pwolle │ │ │ │ └── MolGrad.7ca78766.svg │ │ │ │ ├── qiangbo1222 │ │ │ │ └── HierDiff.7ca78766.svg │ │ │ │ ├── rafalbachorz │ │ │ │ └── qsprmodeler.7ca78766.svg │ │ │ │ ├── random-zhang │ │ │ │ └── FGNN.7ca78766.svg │ │ │ │ ├── rasbt │ │ │ │ └── siteinterlock.7ca78766.svg │ │ │ │ ├── rashid-bioinfo │ │ │ │ └── vspipe-gui │ │ │ │ │ └── tree │ │ │ │ │ └── master │ │ │ │ │ └── Installation_Guide.7ca78766.svg │ │ │ │ ├── ray-project │ │ │ │ └── ray.7ca78766.svg │ │ │ │ ├── rdk │ │ │ │ └── p2rank.7ca78766.svg │ │ │ │ ├── rdkit │ │ │ │ ├── PREFER.7ca78766.svg │ │ │ │ ├── rdkit-js.7ca78766.svg │ │ │ │ ├── rdkit.7ca78766.svg │ │ │ │ └── rdkit │ │ │ │ │ └── tree │ │ │ │ │ └── master │ │ │ │ │ └── Contrib │ │ │ │ │ └── SA_Score.7ca78766.svg │ │ │ │ ├── rdzhao │ │ │ │ └── PPD.7ca78766.svg │ │ │ │ ├── reanahub │ │ │ │ └── reana.7ca78766.svg │ │ │ │ ├── recursionpharma │ │ │ │ └── gflownet.7ca78766.svg │ │ │ │ ├── renly0313 │ │ │ │ └── DrugMetric.7ca78766.svg │ │ │ │ ├── reymond-group │ │ │ │ ├── RAscore.7ca78766.svg │ │ │ │ ├── map4.7ca78766.svg │ │ │ │ └── mapchiral.7ca78766.svg │ │ │ │ ├── rflscore.7ca78766.svg │ │ │ │ ├── rinikerlab │ │ │ │ ├── DASH-tree.7ca78766.svg │ │ │ │ ├── GNNImplicitSolvent.7ca78766.svg │ │ │ │ ├── lightweight-registration.7ca78766.svg │ │ │ │ └── lightweight-registration │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── ritabratamaiti │ │ │ │ └── Chem-Faiss.7ca78766.svg │ │ │ │ ├── rivas-lab │ │ │ │ └── Smiles2Dock.7ca78766.svg │ │ │ │ ├── rlabduke │ │ │ │ └── reduce │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── rochoa85 │ │ │ │ └── dockECR.7ca78766.svg │ │ │ │ ├── rokasel │ │ │ │ └── simgen.7ca78766.svg │ │ │ │ ├── rolayoalarcon │ │ │ │ └── MolE.7ca78766.svg │ │ │ │ ├── rongfengzou │ │ │ │ └── vina_pose_optimization.7ca78766.svg │ │ │ │ ├── rougeth │ │ │ │ └── Web-4D-QSAR.7ca78766.svg │ │ │ │ ├── rxdock │ │ │ │ └── rxdock.7ca78766.svg │ │ │ │ ├── sahakyanhk │ │ │ │ └── iPBSA.7ca78766.svg │ │ │ │ ├── saiscn │ │ │ │ └── QO2Mol.7ca78766.svg │ │ │ │ ├── samoturk │ │ │ │ └── mol2vec.7ca78766.svg │ │ │ │ ├── samsledje │ │ │ │ └── ConPLex.7ca78766.svg │ │ │ │ ├── samuelmurail │ │ │ │ └── docking_py.7ca78766.svg │ │ │ │ ├── sanjaradylov │ │ │ │ └── moleculegen-ml.7ca78766.svg │ │ │ │ ├── sanomics-lab │ │ │ │ └── AttFPGNN-MAML.7ca78766.svg │ │ │ │ ├── sb-ncbr │ │ │ │ └── AlphaCharges.7ca78766.svg │ │ │ │ ├── sc8668 │ │ │ │ ├── GenScore.7ca78766.svg │ │ │ │ └── RTMScore.7ca78766.svg │ │ │ │ ├── schrodinger │ │ │ │ └── gpusimilarity.7ca78766.svg │ │ │ │ ├── schrojunzhang │ │ │ │ ├── KarmaDock │ │ │ │ │ └── blob │ │ │ │ │ │ └── main │ │ │ │ │ │ └── README.7ca78766.html.svg │ │ │ │ └── TB-IEC-Score.7ca78766.svg │ │ │ │ ├── schwallergroup │ │ │ │ ├── fsscore.7ca78766.svg │ │ │ │ └── saturn.7ca78766.svg │ │ │ │ ├── scikit-fingerprints │ │ │ │ └── scikit-fingerprints │ │ │ │ │ └── tree │ │ │ │ │ └── SoftwareX_submission_v1.6.7ca78766.1.svg │ │ │ │ ├── scipion-chem │ │ │ │ └── scipion-chem.7ca78766.svg │ │ │ │ ├── securefederatedai │ │ │ │ └── openfl.7ca78766.svg │ │ │ │ ├── sekijima-lab │ │ │ │ ├── DiffInt.7ca78766.svg │ │ │ │ ├── Mothra.7ca78766.svg │ │ │ │ ├── SIEVE-Score.7ca78766.svg │ │ │ │ └── TRACER.7ca78766.svg │ │ │ │ ├── seoklab │ │ │ │ ├── CSearch.7ca78766.svg │ │ │ │ └── galaxydock_dl.7ca78766.svg │ │ │ │ ├── sergsb │ │ │ │ └── molcomplib.7ca78766.svg │ │ │ │ ├── sevencheung2021 │ │ │ │ └── PointGAT.7ca78766.svg │ │ │ │ ├── seyonechithrananda │ │ │ │ └── bert-loves-chemistry.7ca78766.svg │ │ │ │ ├── shadow1229 │ │ │ │ └── WatGNN.7ca78766.svg │ │ │ │ ├── shenwanxiang │ │ │ │ └── ACANet.7ca78766.svg │ │ │ │ ├── shenzheyuan2020 │ │ │ │ └── EvaluationMaster.7ca78766.svg │ │ │ │ ├── shiwentao00 │ │ │ │ ├── Graphsite-classifier.7ca78766.svg │ │ │ │ ├── Graphsite.7ca78766.svg │ │ │ │ └── Molecule-RNN.7ca78766.svg │ │ │ │ ├── shuyana │ │ │ │ ├── DiffusionProteinLigand.7ca78766.svg │ │ │ │ └── poeclm.7ca78766.svg │ │ │ │ ├── silicos-it │ │ │ │ ├── qed.7ca78766.svg │ │ │ │ ├── shape-it.7ca78766.svg │ │ │ │ └── spectrophore.7ca78766.svg │ │ │ │ ├── sirimullalab │ │ │ │ └── vinaXB │ │ │ │ │ └── tree │ │ │ │ │ └── master.7ca78766.svg │ │ │ │ ├── smiles724 │ │ │ │ └── ProtMD.7ca78766.svg │ │ │ │ ├── smu-tao-group │ │ │ │ ├── ADMET_XGBoost.7ca78766.svg │ │ │ │ └── PASSerRank.7ca78766.svg │ │ │ │ ├── sokrypton │ │ │ │ └── ColabFold.7ca78766.svg │ │ │ │ ├── songleee │ │ │ │ └── LS-MolGen.7ca78766.svg │ │ │ │ ├── songlei101 │ │ │ │ └── LGGA.7ca78766.svg │ │ │ │ ├── sousouhou │ │ │ │ └── BoostSF-SHAP.7ca78766.svg │ │ │ │ ├── spotify │ │ │ │ └── luigi.7ca78766.svg │ │ │ │ ├── srijitseal │ │ │ │ └── PKSmart.7ca78766.svg │ │ │ │ ├── standigm │ │ │ │ └── qip.7ca78766.svg │ │ │ │ ├── stemylonas │ │ │ │ └── DeepSurf.7ca78766.svg │ │ │ │ ├── stonewiseAIDrugDesign │ │ │ │ └── Lingo3DMol.7ca78766.svg │ │ │ │ ├── suneelbvs │ │ │ │ └── rdkit_tutorials.7ca78766.svg │ │ │ │ ├── sunqm │ │ │ │ └── pyscf.7ca78766.svg │ │ │ │ ├── sustainable-processes │ │ │ │ └── summit.7ca78766.svg │ │ │ │ ├── swansonk14 │ │ │ │ ├── SyntheMol.7ca78766.svg │ │ │ │ ├── admet_ai.7ca78766.svg │ │ │ │ └── chemfunc.7ca78766.svg │ │ │ │ ├── syan1992 │ │ │ │ └── MolGraph-xLSTM.7ca78766.svg │ │ │ │ ├── tangxiangcsu │ │ │ │ └── MolFCLSupplementary.7ca78766.svg │ │ │ │ ├── tencent-ailab │ │ │ │ ├── Interformer.7ca78766.svg │ │ │ │ └── MDM.7ca78766.svg │ │ │ │ ├── tengjieksee │ │ │ │ └── Patch-aggregation-Graph-Neural-Network │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── terraytherapeutics │ │ │ │ └── COATI │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── tevang │ │ │ │ └── sqm-ml.7ca78766.svg │ │ │ │ ├── thisisntnathan │ │ │ │ └── MoFlowGAN.7ca78766.svg │ │ │ │ ├── tiejundong │ │ │ │ └── FlexPose.7ca78766.svg │ │ │ │ ├── tiwarylab │ │ │ │ ├── GrASP │ │ │ │ │ └── tree │ │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── SPIB_kinetics.7ca78766.svg │ │ │ │ └── alphafold2rave.7ca78766.svg │ │ │ │ ├── tmlr-group │ │ │ │ └── FABFlex.7ca78766.svg │ │ │ │ ├── tommyhuangthu │ │ │ │ └── FASPR.7ca78766.svg │ │ │ │ ├── topazape │ │ │ │ └── LSTM_Chem.7ca78766.svg │ │ │ │ ├── torchmd │ │ │ │ └── torchmd.7ca78766.svg │ │ │ │ ├── trrt-good │ │ │ │ └── WELP-PLAPT │ │ │ │ │ └── tree │ │ │ │ │ └── main.7ca78766.svg │ │ │ │ ├── tsudalab │ │ │ │ └── ACP4.7ca78766.svg │ │ │ │ ├── tummfm │ │ │ │ └── chemtrain.7ca78766.svg │ │ │ │ ├── txie-93 │ │ │ │ └── cgcnn.7ca78766.svg │ │ │ │ ├── uhlerlab │ │ │ │ └── InfoCORE.7ca78766.svg │ │ │ │ ├── uibcdf │ │ │ │ └── OpenPharmacophore.7ca78766.svg │ │ │ │ ├── vendruscolo-lab │ │ │ │ └── AlphaFold-IDP.7ca78766.svg │ │ │ │ ├── vfscalfani │ │ │ │ └── CSN_tutorial.7ca78766.svg │ │ │ │ ├── vktrannguyen │ │ │ │ └── Classy_Pose.7ca78766.svg │ │ │ │ ├── volkamerlab │ │ │ │ ├── TeachOpenCADD.7ca78766.svg │ │ │ │ └── maxsmi.7ca78766.svg │ │ │ │ ├── wardhong │ │ │ │ └── SadNet.7ca78766.svg │ │ │ │ ├── wells-wood-research │ │ │ │ ├── balas.7ca78766.svg │ │ │ │ └── drMD.7ca78766.svg │ │ │ │ ├── wengong-jin │ │ │ │ └── hgraph2graph.7ca78766.svg │ │ │ │ ├── wenhao-gao │ │ │ │ └── synformer.7ca78766.svg │ │ │ │ ├── wjm41 │ │ │ │ └── molplotly.7ca78766.svg │ │ │ │ ├── wolberlab │ │ │ │ ├── OpenMMDL.7ca78766.svg │ │ │ │ ├── dynophores.7ca78766.svg │ │ │ │ └── pyrod.7ca78766.svg │ │ │ │ ├── wrihat │ │ │ │ └── EIGN.7ca78766.svg │ │ │ │ ├── wsjeon92 │ │ │ │ └── morld.7ca78766.svg │ │ │ │ ├── xiaoruiDong │ │ │ │ └── RDMC.7ca78766.svg │ │ │ │ ├── xiaoyangqu │ │ │ │ ├── ECIFGraph.7ca78766.svg │ │ │ │ └── HydraMapSF.7ca78766.svg │ │ │ │ ├── xqh19970407 │ │ │ │ └── CarsiInduce.7ca78766.svg │ │ │ │ ├── xuhuihuang │ │ │ │ └── featuredock.7ca78766.svg │ │ │ │ ├── xundrug │ │ │ │ ├── AA-Score-Tool.7ca78766.svg │ │ │ │ └── moltaut.7ca78766.svg │ │ │ │ ├── y-babdalla │ │ │ │ └── vect_gan.7ca78766.svg │ │ │ │ ├── y4suda │ │ │ │ └── BEMM-GEN.7ca78766.svg │ │ │ │ ├── yang1rq │ │ │ │ └── MolFrag.7ca78766.svg │ │ │ │ ├── yanjing-duan │ │ │ │ └── TOML-BERT.7ca78766.svg │ │ │ │ ├── yanliang3612 │ │ │ │ └── NucleusDiff.7ca78766.svg │ │ │ │ ├── yasminenahal │ │ │ │ └── hitl-al-gomg.7ca78766.svg │ │ │ │ ├── yauz3 │ │ │ │ └── MEF-AlloSite.7ca78766.svg │ │ │ │ ├── yboulaamane │ │ │ │ └── comp_chem_colab.7ca78766.svg │ │ │ │ ├── yifang000 │ │ │ │ └── QADD.7ca78766.svg │ │ │ │ ├── yuanweining │ │ │ │ └── FusionDTA.7ca78766.svg │ │ │ │ ├── yuedongyang │ │ │ │ └── DLIGAND2.7ca78766.svg │ │ │ │ ├── yuh8 │ │ │ │ └── TensorVAE.7ca78766.svg │ │ │ │ ├── yuyangw │ │ │ │ └── MolCLR.7ca78766.svg │ │ │ │ ├── yydhYYDH │ │ │ │ └── MutualDTA.7ca78766.svg │ │ │ │ ├── zaixizhang │ │ │ │ ├── DrugGPS_ICML23.7ca78766.svg │ │ │ │ ├── FLAG.7ca78766.svg │ │ │ │ ├── MolCode.7ca78766.svg │ │ │ │ └── PocketGen.7ca78766.svg │ │ │ │ ├── zchwang │ │ │ │ ├── DeepRMSD-Vina_Optimization.7ca78766.svg │ │ │ │ ├── IGModel.7ca78766.svg │ │ │ │ └── OnionNet-2.7ca78766.svg │ │ │ │ ├── zengkaipeng │ │ │ │ └── UAlign.7ca78766.svg │ │ │ │ ├── zhangruochi │ │ │ │ └── MolFeSCue.7ca78766.svg │ │ │ │ ├── zhenglz │ │ │ │ ├── OnionNet-SFCT.7ca78766.svg │ │ │ │ └── onionnet.7ca78766.svg │ │ │ │ ├── zhichunguo │ │ │ │ └── Meta-MGNN.7ca78766.svg │ │ │ │ ├── zhiruiliao │ │ │ │ └── Sc2Mol.7ca78766.svg │ │ │ │ ├── zhukeyun │ │ │ │ └── Meta-Predictor.7ca78766.svg │ │ │ │ ├── zhuziguang │ │ │ │ └── GS-DTA.7ca78766.svg │ │ │ │ ├── ziqi92 │ │ │ │ └── Modof.7ca78766.svg │ │ │ │ ├── zixiaodan-99 │ │ │ │ └── FewGS.7ca78766.svg │ │ │ │ ├── zjujdj │ │ │ │ └── MetalProGNet.7ca78766.svg │ │ │ │ ├── zkysfls │ │ │ │ └── 2024-sbdd-benchmark.7ca78766.svg │ │ │ │ ├── zlisysu │ │ │ │ └── CS-FEP_run.7ca78766.svg │ │ │ │ ├── zonwoo │ │ │ │ └── GTransCYPs.7ca78766.svg │ │ │ │ ├── zoom-wang112358 │ │ │ │ └── MOLLEO.7ca78766.svg │ │ │ │ ├── zrqiao │ │ │ │ └── NeuralPLexer.7ca78766.svg │ │ │ │ └── zwang-bioinformatics │ │ │ │ └── PICNIC.7ca78766.svg │ │ └── unpkg.com │ │ │ └── mermaid@10 │ │ │ └── dist │ │ │ └── mermaid.min.js │ ├── images │ │ └── favicon.png │ ├── javascripts │ │ ├── bundle.471ce7a9.min.js │ │ ├── bundle.471ce7a9.min.js.map │ │ ├── lunr │ │ │ ├── min │ │ │ │ ├── lunr.ar.min.js │ │ │ │ ├── lunr.da.min.js │ │ │ │ ├── lunr.de.min.js │ │ │ │ ├── lunr.du.min.js │ │ │ │ ├── lunr.el.min.js │ │ │ │ ├── lunr.es.min.js │ │ │ │ ├── lunr.fi.min.js │ │ │ │ ├── lunr.fr.min.js │ │ │ │ ├── lunr.he.min.js │ │ │ │ ├── lunr.hi.min.js │ │ │ │ ├── lunr.hu.min.js │ │ │ │ ├── lunr.hy.min.js │ │ │ │ ├── lunr.it.min.js │ │ │ │ ├── lunr.ja.min.js │ │ │ │ ├── lunr.jp.min.js │ │ │ │ ├── lunr.kn.min.js │ │ │ │ ├── lunr.ko.min.js │ │ │ │ ├── lunr.multi.min.js │ │ │ │ ├── lunr.nl.min.js │ │ │ │ ├── lunr.no.min.js │ │ │ │ ├── lunr.pt.min.js │ │ │ │ ├── lunr.ro.min.js │ │ │ │ ├── lunr.ru.min.js │ │ │ │ ├── lunr.sa.min.js │ │ │ │ ├── lunr.stemmer.support.min.js │ │ │ │ ├── lunr.sv.min.js │ │ │ │ ├── lunr.ta.min.js │ │ │ │ ├── lunr.te.min.js │ │ │ │ ├── lunr.th.min.js │ │ │ │ ├── lunr.tr.min.js │ │ │ │ ├── lunr.vi.min.js │ │ │ │ └── lunr.zh.min.js │ │ │ ├── tinyseg.js │ │ │ └── wordcut.js │ │ └── workers │ │ │ ├── search.b8dbb3d2.min.js │ │ │ └── search.b8dbb3d2.min.js.map │ └── stylesheets │ │ ├── main.3cba04c6.min.css │ │ ├── main.3cba04c6.min.css.map │ │ ├── palette.06af60db.min.css │ │ └── palette.06af60db.min.css.map ├── images │ └── caddvault_white_logo.svg ├── index.html ├── search │ └── search_index.json ├── sitemap.xml └── sitemap.xml.gz ├── templates ├── category.md.j2 └── index.md.j2 └── ~$cadd_vault_data.xlsx /.github/workflows/mkdocs-deploy.yml: 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