Re: [Rdkit-discuss] How to calculate Lennard-Jones potential by using RDkit?

2019-07-08 Thread Paolo Tosco
Hi, a similar question has come up recently on the RDKit mailing list: https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg08995.html the GetUFFVdWParams() and GetMMFFVdWParams() functions will return the vdW parameters for UFF and MMFF94 force fields, respectively. For UFF th

Re: [Rdkit-discuss] GetFeatureForMol based on conformation Id

2019-07-08 Thread Omar H94
Dear Greg, Thank you for your response. The suggestion f.GetPos(confId=f.GetActiveConformer()) works and the retrieved feat position matches its actual position in the given conformer Id. Thanks for the help, Omar On Mon, Jul 8, 2019 at 9:13 AM Greg Landrum wrote: > Hi Omar, > > This is a bug.