OETriposTypeNames¶

bool OETriposTypeNames(OEMolBase &mol)


Loops through the atoms of the molecule, setting the string atom type property of each atom, to atom type name of the Tripos Sybyl atom type encoded in the atoms integer atom type property. This is approximately equivalent to the following operation:

atm->SetType(OETriposTypeName(atm->GetIntType()))


If both the string and integer atom types are required, it is faster to call OETriposAtomTypes and then OETriposTypeNames (which reuses the results of the first call) than it is to call OETriposAtomTypes and OETriposAtomTypeNames.