Re: [Rdkit-discuss] MMFF bond parameters

2014-09-29 Thread Paolo Tosco
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

Re: [Rdkit-discuss] MMFF bond parameters

2014-09-29 Thread Paul Emsley
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.