Re: [Rdkit-discuss] reaction involving aromatic atoms

Thank you so much for your help! This was very helpful Michal ‫בתאריך יום ד׳, 21 ביוני 2023 ב-13:56 מאת ‪Ivan Tubert-Brohman‬‏ <‪ ivan.tubert-broh...@schrodinger.com‬‏>:‬ > Hi Michal, > > A key point to consider is that the default bond order in SMARTS is not > single, but "single or aromatic".

Re: [Rdkit-discuss] reaction involving aromatic atoms

Hi Michal, A key point to consider is that the default bond order in SMARTS is not single, but "single or aromatic". If you really want to match single bonds only, you can specify a single bond with "-". However, it sounds as if you actually expect aromatic bonds to match as well, since you

[Rdkit-discuss] reaction involving aromatic atoms

Hello, I am trying to run reactions using RunReactants. I want to define a general reaבtion involving braking bond in a chain of one-single bonded carbons: '[#6:1][#6:2][#6:3][#6:4] >> ([#6:1][#6:2].[#6:3][#6:4])'. When the reaction does not involve any aromatic carbons all works fine, bun when I