-
- Downloads
fix: extract ligands from IsLigand flag
It turns out for some reason we were reading them from chains, based on the ChainType of the chain. This prevented extracting anything from legacy PDB files and didn't match the documented behavior in the action. Now extraction is based on the IsLigand flag only, and documentation is consistent throughout. Behavior on PDB files is tested.
Showing
- actions/ost-compare-ligand-structures 4 additions, 3 deletionsactions/ost-compare-ligand-structures
- modules/mol/alg/pymod/ligand_scoring.py 24 additions, 34 deletionsmodules/mol/alg/pymod/ligand_scoring.py
- modules/mol/alg/tests/test_ligand_scoring.py 20 additions, 0 deletionsmodules/mol/alg/tests/test_ligand_scoring.py
- modules/mol/alg/tests/testfiles/1R8Q.pdb 7521 additions, 0 deletionsmodules/mol/alg/tests/testfiles/1R8Q.pdb
Loading
Please register or sign in to comment