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23.3.2 OEWriteMol2File 

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

Previous Page Up One Level Next Page OEChem - C++ Theory Manual
Version 1.3.1
Contents
Previous: 23.3.1 OEReadMol2File Up: 23.3 Sybyl Mol2 File Next: 23.4 PDB File Format
Documentation released on July 30, 2004.