Re: [Rdkit-discuss] InChI -> Mol(2D) -> InChI

Hi Jean-Marc, The problem here is being caused by a bug/deficiency in the RDKit's 2D coordinate generation algorithm. The molecule described by the input InChI.has a trans double bond in the macrocycle and Compute2DCoords() isn't handling that correctly. Here are the coordinates you get for that

[Rdkit-discuss] InChI -> Mol(2D) -> InChI

Dear all, I wrote some time ago about adding 3D coordinates to atoms in a molecule that was created from an InChI string. The conversion of the molecule to InChI dis not produce the initial InChI due to the presence of an intracyclic double bond. I face them same problem with the generation