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ligand scoring: dissect scoring into separate classes/files
Only initial work done for a base scoring class that takes care of ligand prep, computing ligand symmetries and calling score computation functionality from child classes. Child class for SCRMSD is already there with basic testing.
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- modules/mol/alg/pymod/CMakeLists.txt 2 additions, 0 deletionsmodules/mol/alg/pymod/CMakeLists.txt
- modules/mol/alg/pymod/ligand_scoring_base.py 545 additions, 0 deletionsmodules/mol/alg/pymod/ligand_scoring_base.py
- modules/mol/alg/pymod/ligand_scoring_scrmsd.py 329 additions, 0 deletionsmodules/mol/alg/pymod/ligand_scoring_scrmsd.py
- modules/mol/alg/tests/CMakeLists.txt 2 additions, 1 deletionmodules/mol/alg/tests/CMakeLists.txt
- modules/mol/alg/tests/test_ligand_scoring_fancy.py 309 additions, 0 deletionsmodules/mol/alg/tests/test_ligand_scoring_fancy.py
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