├── .DS_Store ├── .idea ├── .gitignore ├── RGMolSA.iml ├── inspectionProfiles │ ├── Project_Default.xml │ └── profiles_settings.xml ├── misc.xml ├── modules.xml └── vcs.xml ├── .ipynb_checkpoints └── run_RGMolSA-checkpoint.ipynb ├── LICENSE ├── README.md ├── data ├── Arginine.sdf ├── Diflorasone.sdf ├── Lymecycline.sdf ├── S-octylglutathione.sdf ├── SVT.sdf ├── SVT_comparison.xlsx ├── sildenafil_confs_10.sdf ├── sildenafil_confs_10random.sdf ├── tadalafil_confs_10.sdf ├── tadalafil_confs_10random.sdf ├── vardenafil_confs_10.sdf └── vardenafil_confs_10random.sdf ├── environment.yml ├── run_RGMolSA.ipynb └── scripts ├── .idea ├── .gitignore ├── inspectionProfiles │ ├── Project_Default.xml │ └── profiles_settings.xml ├── misc.xml ├── modules.xml ├── scripts.iml ├── vcs.xml └── workspace.xml ├── __pycache__ ├── a_matrix.cpython-310.pyc ├── a_matrix.cpython-311.pyc ├── a_matrix.cpython-38.pyc ├── a_matrix.cpython-39.pyc ├── b_matrix.cpython-310.pyc ├── b_matrix.cpython-311.pyc ├── b_matrix.cpython-38.pyc ├── b_matrix.cpython-39.pyc ├── basesphere.cpython-310.pyc ├── basesphere.cpython-311.pyc ├── basesphere.cpython-38.pyc ├── basesphere.cpython-39.pyc ├── conf_gen.cpython-310.pyc ├── conf_gen.cpython-311.pyc ├── conf_gen.cpython-38.pyc ├── conf_gen.cpython-39.pyc ├── data_filters.cpython-38.pyc ├── data_filters.cpython-39.pyc ├── get_descriptor.cpython-310.pyc ├── get_descriptor.cpython-311.pyc ├── get_descriptor.cpython-38.pyc ├── get_descriptor.cpython-39.pyc ├── get_inputs.cpython-310.pyc ├── get_inputs.cpython-311.pyc ├── get_inputs.cpython-38.pyc ├── get_inputs.cpython-39.pyc ├── stereo_projection.cpython-310.pyc ├── stereo_projection.cpython-311.pyc ├── stereo_projection.cpython-38.pyc ├── stereo_projection.cpython-39.pyc ├── utils.cpython-310.pyc ├── utils.cpython-311.pyc ├── utils.cpython-38.pyc └── utils.cpython-39.pyc ├── a_matrix.py ├── b_matrix.py ├── basesphere.py ├── conf_gen.py ├── data_filters.py ├── example_run.py ├── get_descriptor.py ├── get_inputs.py ├── stereo_projection.py └── utils.py /.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/RPirie96/RGMolSA/HEAD/.DS_Store -------------------------------------------------------------------------------- /.idea/.gitignore: -------------------------------------------------------------------------------- 1 | # Default ignored files 2 | /shelf/ 3 | /workspace.xml 4 | -------------------------------------------------------------------------------- /.idea/RGMolSA.iml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/RPirie96/RGMolSA/HEAD/.idea/RGMolSA.iml -------------------------------------------------------------------------------- /.idea/inspectionProfiles/Project_Default.xml: -------------------------------------------------------------------------------- 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