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| OEChem - Python Theory Manual | ||||
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def MyReadMacroModelMolecule(ifs, mol):
mol.Clear()
if OEReadMacroModelFile(ifs,mol):
OEAssignFormalCharges(mol)
OEFindRingAtomsAndBonds(mol)
OEAssignAromaticFlags(mol)
return 1
mol.Clear()
return 0
def MyWriteMacroModelMolecule(ofs, mol):
if not OEHasResidues(mol):
OEPerceiveResidues(mol)
OEMacroModelAtomTypes(mol)
OEWriteMacroModelFile(ofs, mol)
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