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use same io functions for compare-structures and compare-ligand-structures actions
That is MMCIFPrep and PDBPrep. Both do gentle cleanup and, in the case of MMCIFPrep, allow to separately extract polymer entities and non-polymer entities.
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- actions/ost-compare-structures 5 additions, 14 deletionsactions/ost-compare-structures
- modules/mol/alg/doc/molalg.rst 5 additions, 4 deletionsmodules/mol/alg/doc/molalg.rst
- modules/mol/alg/pymod/CMakeLists.txt 1 addition, 0 deletionsmodules/mol/alg/pymod/CMakeLists.txt
- modules/mol/alg/pymod/ligand_scoring_base.py 5 additions, 178 deletionsmodules/mol/alg/pymod/ligand_scoring_base.py
- modules/mol/alg/pymod/scoring_base.py 178 additions, 0 deletionsmodules/mol/alg/pymod/scoring_base.py
- modules/mol/alg/tests/test_ligand_scoring.py 42 additions, 41 deletionsmodules/mol/alg/tests/test_ligand_scoring.py
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