[Rdkit-discuss] changing cxsmiles enhanced stereochemistry groups

Dr Lauren Reid Computational Chemist / Developer MedChemica Ltd Medchemica Ltd is a company registered in England and Wales with company number 8162245 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net

Re: [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object

Hi Ivan, Thank you for the information! That’s very helpful. Thanks, Lauren Dr Lauren Reid Computational Chemist / Developer MedChemica Ltd Medchemica Ltd is a company registered in England and Wales with company number 8162245 > On 8 Nov 2022, at 16:58, Ivan Tubert-Brohman >

[Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object

there an atom property that stores the “&” label for atom 1? Thanks in advance for any help. Lauren Dr Lauren Reid Computational Chemist / Developer MedChemica Ltd Medchemica Ltd is a company registered in England and Wales with company number 8162245 ___

[Rdkit-discuss] R group decomposition on version 2021.03.1

', 'c(n:[*:1]):[*:2]', 'c(n:[*:2]):[*:1]'], 'R3': > ['[H][*:3]', 'Cl[*:3]', '[H][*:3]']} Does anyone know if there’s a setting I can use to receive the old-style output, or could this be a bug? Thanks, Lauren Dr Lauren Reid Computational Chemist / Developer lauren.r...@medchemica.com www.medc

[Rdkit-discuss] Substructure search racemic compounds only

substructure search? Thanks, Lauren Dr Lauren Reid Computational Chemist / Developer lauren.r...@medchemica.com www.medchemica.com Medchemica Ltd is a company registered in England and Wales with company number 8162245. ___ Rdkit-discuss mailing list