[Rdkit-discuss] Substructure highlightning

2021-01-25 Thread BOURG Stephane
Dear all, Within rdkit '2020.03.6' the following code in a jupyter notebook goves the first image below : from rdkit import Chem from rdkit.Chem.Draw import IPythonConsole m = Chem.MolFromSmiles('c1cc(C(=O)O)c(OC(=O)C)cc1') substructure = Chem.MolFromSmarts('C(=O)O') print(m.GetSubstructMatches

[Rdkit-discuss] From MW to structure

2021-01-07 Thread BOURG Stephane
Dear all, I'm looking for a tool that can generate chemical structures from the molecular weight of the compound. Do you know RDKit functions or other tools able to offer that service ? Best regards, Stéphane BOURG, Ph. D. Equipe Bioinformatique Structurale et Chémoinformatique (SBC) Institu