Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL

2021-12-16 Thread Eloy FĂ©lix
Hi Lewis, SureChEMBL is getting its structures from: - USPTO attached molfiles (deposited structures) - names using tools including OPSIN, ChemAxon, Lexichem, ACD. - images using tools including OSRA, imago, CLiDE. As Nicolas points out, issues like this one can occur when auto generating struct

Re: [Rdkit-discuss] Query on a failed molecule from SureChEMBL

2021-12-16 Thread Nicolas Bosc
Hi Lewis, Currently structures are generated automatically in SureChEMBL so this kind of error unfortunately happens… My colleagues will address this issue as soon as possible. Cheers, Nicolas --- Dr Nicolas Bosc Data Mining and Analysis Scientist ChE