Commit [3b722e]

Initial commit

Amanda-D Amanda-D 2025-04-19

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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
oddt/spatial.py Diff Switch to side-by-side view
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oddt/surface.py Diff Switch to side-by-side view
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oddt/toolkits/__init__.py Diff Switch to side-by-side view
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oddt/toolkits/common.py Diff Switch to side-by-side view
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oddt/toolkits/extras/__init__.py Diff Switch to side-by-side view
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oddt/toolkits/extras/pdb_residue_templates.smi Diff Switch to side-by-side view
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oddt/toolkits/extras/rdkit/__init__.py Diff Switch to side-by-side view
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oddt/toolkits/extras/rdkit/fixer.py Diff Switch to side-by-side view
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oddt/toolkits/ob.py Diff Switch to side-by-side view
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oddt/toolkits/rdk.py Diff Switch to side-by-side view
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oddt/utils.py Diff Switch to side-by-side view
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oddt/virtualscreening.py Diff Switch to side-by-side view
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readthedocs.yml Diff Switch to side-by-side view
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requirements.txt Diff Switch to side-by-side view
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setup.cfg Diff Switch to side-by-side view
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setup.py Diff Switch to side-by-side view
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tests/__init__.py Diff Switch to side-by-side view
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tests/data/dude/fabp4/crystal_ligand.mol2 Diff Switch to side-by-side view
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tests/data/dude/fabp4/receptor.pdb Diff Switch to side-by-side view
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tests/data/dude/inha/crystal_ligand.mol2 Diff Switch to side-by-side view
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tests/data/dude/inha/receptor.pdb Diff Switch to side-by-side view
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