Re: [Rdkit-discuss] double bond in a ring

ing: > > > > from rdkit.Chem import rdDepictor > > rdDepictor.SetPreferCoordGen(True) > > > > That will, in general, give nicer 2D coordinates anyway. > > > > Best regards, > > -greg > > > > > > > > On Thu, Jan 27, 2022 at 10:37 AM

[Rdkit-discuss] double bond in a ring

Hi everyone, I'm trying to create coordinates for a molecule containing a TRANS double bond in a ring. However, while I try to create coordinate from the mol object, the structure that was created is CIS and not TRANS. I check both options (cis and trans) and check that bond specificity correctly

Re: [Rdkit-discuss] HasSubstructMatch method with useChirality argument

Hi Alexis, I think that the reason for this is because in the first case you are comparing S and R stereoisomer and hence it is false while in the second you are comparing R and R. best, Shani [image: q.gif] On Tue, Jan 4, 2022 at 1:22 PM Alexis Parenty wrote: > Hi everyone, > > Why is it that

[Rdkit-discuss] two molecules in mol object

Hi all, I have mol object that contains two molecules, I want to delete one of the molecules but without going through smiles (if I will go through smiles it could be easy but I need to do it directly for the mol object.) There is a way to get to each molecule while they are in the same mol