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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.
void MyWriteMol2Molecule(oemolostream &ofs, OEMolBase &mol)
{
OEFindRingAtomsAndBonds(mol);
OEAssignAromaticFlags(mol,OEAroModelTripos);
OETriposAtomTypeNames(mol);
OETriposBondTypeNames(mol);
OETriposAtomNames(mol);
OEWriteMol2File(ofs,mol,false);
}
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Version 1.3.1 | ||||
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