Add option to remove crystallographic waters but keep heterogens

openmm / pdbfixer

PDBFixer fixes problems in PDB files

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Add option to remove crystallographic waters but keep heterogens #126

Open jchodera opened 8 years ago

jchodera commented 8 years ago

Currently, fixer.removeHeterogens(True) will allow us to remove heterogens (like ligands) but keep waters. Using the False argument will remove the waters too. We want to keep the heterogens but remove the waters.