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. ------------------------------------------------------------------------------ Slashdot TV. Videos for Nerds. Stuff that Matters. http://pubads.g.doubleclick.net/gampad/clk?id=160591471&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss