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1d27fb7e

Unverified Commit 1d27fb7e authored 2 years ago by Xavier Robin

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feat: SCHWED-5783 skeleton for ligand scoring

parent 6ba4d5ab

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modules/mol/alg/pymod/CMakeLists.txt 1 addition, 0 deletions

modules/mol/alg/pymod/CMakeLists.txt
modules/mol/alg/pymod/ligand_scoring.py 136 additions, 0 deletions

modules/mol/alg/pymod/ligand_scoring.py
modules/mol/alg/tests/test_ligand_scoring.py 33 additions, 0 deletions

modules/mol/alg/tests/test_ligand_scoring.py
modules/mol/alg/tests/testfiles/1r8q.cif.gz 0 additions, 0 deletions

modules/mol/alg/tests/testfiles/1r8q.cif.gz
modules/mol/alg/tests/testfiles/P84080_model_02.cif.gz 0 additions, 0 deletions

modules/mol/alg/tests/testfiles/P84080_model_02.cif.gz

with 170 additions and 0 deletions

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