Re: [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs"

Hi Paolo, Thanks for helping me! Appreciate it. Best, Leon On Tue, Nov 19, 2019 at 5:01 PM Paolo Tosco wrote: > Hi Leon, > > you are right, that's a documentation bug: The confId parameter is > actually ignored, as you have already found out. > > Thanks for reporting this, cheers > p. > > On

Re: [Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs"

Hi Leon, you are right, that's a documentation bug: The confId parameter is actually ignored, as you have already found out. Thanks for reporting this, cheers p. On 19/11/2019 20:56, topgunhaides . wrote: Hi guys, Does the "confID" argument actually work for "MMFFOptimizeMoleculeConfs"?

[Rdkit-discuss] The "confID" for "MMFFOptimizeMoleculeConfs"

Hi guys, Does the "confID" argument actually work for "MMFFOptimizeMoleculeConfs"? Try the following code: from rdkit import Chem from rdkit.Chem import AllChem mh = Chem.AddHs(Chem.MolFromSmiles('OCCCN')) cids = AllChem.EmbedMultipleConfs(mh, numConfs=3, maxAttempts=1000,