Re: [Rdkit-discuss] How to protect atoms in specified location

2020-02-22 Thread Taka Seri
Dear Shaozhen, RDKit can render molecule with atom index, So you can check the indexes and identify which atoms should be protected. An example to visualize molecule with atom index is below. https://gist.github.com/iwatobipen/7001d81080756fea46968d1966c36f59 I hope it helps you. Thanks, Taka

[Rdkit-discuss] How to protect atoms in specified location

2020-02-22 Thread ??????
Dear developers: As shown bellow, compd_A could be converted to compd_B within serveral reaction transformations. Atoms in red circle(compd_A) are identify as activated atoms, and the other atoms should be protected when precessing transformations. Is there some way I could identify the atom