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To demonstrate how all of these atom and bond typing routines are used together, the following example shows how to write a Sybyl mol2 file using low-level I/O.
def MyWriteMol2Molecule(ofs, mol):
OEFindRingAtomsAndBonds(mol)
OEAssignAromaticFlags(mol, OEAroModelTripos)
OETriposAtomTypeNames(mol)
OETriposBondTypeNames(mol)
OETriposAtomNames(mol)
OEWriteMol2File(ofs, mol, 0)
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Version 1.3.1 | ||||
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