Re: [Rdkit-discuss] Chembience Postgres RDKit extension

2021-05-09 Thread Markus Sitzmann
Hello, I have added a Postgres-13/RDKit 2021.03-Version to my Chembience Postgres RDKit project (https://github.com/chembience/docker-postgres-rdkit-compile) Available Docker images are now *chembience/postgres-rdkit:postgres-13.rdkit-2021.03 (new)*

Re: [Rdkit-discuss] Stereochemistry problem with spiro centre

2021-05-09 Thread James Davidson
Thanks Paolo - I should have found this before posting! Cheers James On 9 May 2021, at 15:05, Paolo Tosco wrote:  Hi James, IIRC that's a known open issue with the way spirocyclic pseudochiral centers are handled: https://github.com/rdkit/rdkit/issues/3490 Cheers, p. On Sun, May 9, 2021

Re: [Rdkit-discuss] Stereochemistry problem with spiro centre

2021-05-09 Thread Paolo Tosco
Hi James, IIRC that's a known open issue with the way spirocyclic pseudochiral centers are handled: https://github.com/rdkit/rdkit/issues/3490 Cheers, p. On Sun, May 9, 2021 at 10:15 AM James Davidson wrote: > Dear All, > > > > I am having some issues with tetrahedral stereochemistry

[Rdkit-discuss] Stereochemistry problem with spiro centre

2021-05-09 Thread James Davidson
Dear All, I am having some issues with tetrahedral stereochemistry perception in RDKit (2020.09.4) for a certain class of molecule. Here's an example (rendered using cdk-depict): [cid:image002.png@01D744AE.E7C7ACA0]