├── .travis.yml ├── Contributing.md ├── LICENSE ├── README.md ├── data ├── 1CRN.pdb ├── approved_drugs.sdf └── chembl_drugs.txt.gz ├── notebooks ├── 001_ReadingMolecules1.ipynb ├── 002_SMARTS_SubstructureMatching.ipynb ├── 003_SMARTS_ReactionsExamples.ipynb ├── 004_RDKit_pandas_support.ipynb ├── 005_Chemical_space_analysis_and_visualization.ipynb ├── 006_save_rdkit_mol_as_image.ipynb └── 999_Test1.ipynb └── testing ├── __init__.py └── run_tests.py /.travis.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/.travis.yml -------------------------------------------------------------------------------- /Contributing.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/Contributing.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/README.md -------------------------------------------------------------------------------- /data/1CRN.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/data/1CRN.pdb -------------------------------------------------------------------------------- /data/approved_drugs.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/data/approved_drugs.sdf -------------------------------------------------------------------------------- /data/chembl_drugs.txt.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/data/chembl_drugs.txt.gz -------------------------------------------------------------------------------- /notebooks/001_ReadingMolecules1.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/001_ReadingMolecules1.ipynb -------------------------------------------------------------------------------- /notebooks/002_SMARTS_SubstructureMatching.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/002_SMARTS_SubstructureMatching.ipynb -------------------------------------------------------------------------------- /notebooks/003_SMARTS_ReactionsExamples.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/003_SMARTS_ReactionsExamples.ipynb -------------------------------------------------------------------------------- /notebooks/004_RDKit_pandas_support.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/004_RDKit_pandas_support.ipynb -------------------------------------------------------------------------------- /notebooks/005_Chemical_space_analysis_and_visualization.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/005_Chemical_space_analysis_and_visualization.ipynb -------------------------------------------------------------------------------- /notebooks/006_save_rdkit_mol_as_image.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/006_save_rdkit_mol_as_image.ipynb -------------------------------------------------------------------------------- /notebooks/999_Test1.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/notebooks/999_Test1.ipynb -------------------------------------------------------------------------------- /testing/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /testing/run_tests.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rdkit/rdkit-tutorials/HEAD/testing/run_tests.py --------------------------------------------------------------------------------