OEChem - Python Theory Manual Version 1.3.1

Previous: 22.4.1 OEReadPDBFile Up: 22.4 PDB File Format Next: 22.5 MacroModel File Format

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22.4.2 OEWritePDBFile

def MyWritePDBMolecule(ofs, mol):
    if OEHasResidues(mol):
        OEPDBOrderAtoms(mol)
    else:
        OEPerceiveResidues(mol)

    if mol.GetDimension() < 3:
        # If no co-ordinates, write out bonds and bond orders.
        flags = OEPDBOFlag_ORDERS | OEPDBOFlag_BONDS;
    else:
        flags = OEPDBOFlag_DEFAULT;

    OEWritePDBFile(ofs, mol, flags)

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				OEChem - Python Theory Manual Version 1.3.1

Previous: 22.4.1 OEReadPDBFile Up: 22.4 PDB File Format Next: 22.5 MacroModel File Format

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Documentation released on July 30, 2004.