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

Hi, All I want to calculate Lennard-Jones potential between a small molecule probe and a atom. How do I get the sigma and epsilon parameters by using rdkit? Best Regards, M.___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https:/

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

Hi Omar, This is a bug. Thanks for pointing it out. Until this is fixed, ff you want to get the position of the feature in its associated conformer, you can do the following: f.GetPos(confId=f.GetActiveConformer()) I hope this helps, -greg On Sun, Jul 7, 2019 at 1:44 PM Omar H94 wrote: > Dear

[Rdkit-discuss] GetFeatureForMol based on conformation Id

Dear RDKit users, I have a molecule with 100 generated conformers. I want to calculate the MolFeatures for each conformer. However, when using GetFeaturesForMol(mol, confId= ), the function generate features for first conformer only even when the confId is set to another number. This is the code: