[Rdkit-discuss] MMFF bond parameters

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

Re: [Rdkit-discuss] MMFF bond parameters

Dear Paul, I'm afraid currently there is no public method to get r0 and kb from ForceField contribs. I have attached a C++ sample program which shows how to get the information you need from a ROMol. Please feel free to contact me if you need further help. Cheers, p. On 09/29/2014 07:36

[Rdkit-discuss] SDF and stereo config

Hi guys, could someone who knows chemistry (I don't) tell me if I'm completely off the mark here? Attached sdf is D-alanine downloaded from pubchem. Also from pubchem, copied from the same cid 71080 page is the inchi string: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 (it's also

Re: [Rdkit-discuss] MMFF bond parameters

On 30/09/14 00:15, Paolo Tosco wrote: I'm afraid currently there is no public method to get r0 and kb from ForceField contribs. I have attached a C++ sample program which shows how to get the information you need from a ROMol. Ah! - His eyes opened! Thanks very much. P.