Dear Paolo (I presume :-),
I'd like to get the ro values for the bonds in an MMFF. I have the
following so far:
void mmff_bonds(RDKit::ROMol &mol_in) {
RDKit::MMFF::MMFFMolProperties *mmffMolProperties = new
RDKit::MMFF::MMFFMolProperties(mol_in);
ForceFields::ForceField *field = new ForceFields::ForceField();
RDKit::MMFF::Tools::addBonds( mol_in, mmffMolProperties, field);
ForceFields::ContribPtrVect::const_iterator contrib;
for(contrib=field->contribs().begin();
contrib!=field->contribs().end();
contrib++) {
ForceFields::MMFF::MMFFBond *mmffBondParams;
// something xxx!!!
double d = something(contrib???)->calcBondRestLength(mmffBondParams);
}
}
As you can see, I got lost between contrib and bond parameters. Please
can you tell me what I am missing? I hope it's only a few lines - but I
can't determine which ones :)
Thanks,
Paul.
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