added | oddt/spatial.py |
added | oddt/surface.py |
added | oddt/toolkits/__init__.py |
added | oddt/toolkits/common.py |
added | oddt/toolkits/extras/__init__.py |
added | oddt/toolkits/extras/pdb_residue_templates.smi |
added | oddt/toolkits/extras/rdkit/__init__.py |
added | oddt/toolkits/extras/rdkit/fixer.py |
added | oddt/toolkits/ob.py |
added | oddt/toolkits/rdk.py |
added | oddt/utils.py |
added | oddt/virtualscreening.py |
added | readthedocs.yml |
added | requirements.txt |
added | setup.cfg |
added | setup.py |
added | tests/__init__.py |
added | tests/data/dude/fabp4/actives_final.mol2.gz |
added | tests/data/dude/fabp4/crystal_ligand.mol2 |
added | tests/data/dude/fabp4/decoys_final.mol2.gz |
added | tests/data/dude/fabp4/receptor.pdb |
added | tests/data/dude/inha/actives_final.mol2.gz |
added | tests/data/dude/inha/crystal_ligand.mol2 |
added | tests/data/dude/inha/decoys_final.mol2.gz |
added | tests/data/dude/inha/receptor.pdb |