[Rdkit-discuss] How to preserve stereochemistry in a SMARTS subgraph?

2017-05-05 Thread Thilo Bauer
mol_lin, how do I get the stereochemistry-aware SMARTS string [#6]=[#6]-[#6&*](-[#17])-[#6]-[#6]-[#6] as the substructure in the first place? Thank you & kind regards, Thilo -- Dr. Thilo Bauer Computer-Chemie-Centrum Friedrich-Alexander-Universität Nägelsbachstr. 25 91052 Erlangen +49 17

[Rdkit-discuss] Information contained in SMARTS and SMILES

2017-04-19 Thread Thilo Bauer
Dear mailinglist-members, is converting SMARTS to SMILES a "lossless" operation, or does one loose information on doing so? Background: I've got three different SMARTS strings representing the same structure - at least when depicting it. Also all three strings result in the exact same SMILES