Re: [Rdkit-discuss] Question about Run Reaction

Hi Taka, Yes, you need to sanitize every product molecule, after each step. Best wishes, Michal On 7 February 2016 at 01:58, Taka Seri wrote: > Hi Michal, > > Thank you for your quick and kind response. > I tried to sanitize mol according to your advice. > And my code worked

Re: [Rdkit-discuss] Question about Run Reaction

Hi Michal, Thank you for your quick and kind response. I tried to sanitize mol according to your advice. And my code worked fine ! Thanks you. ;-) By the way, If I want to run several reaction steps. Do I need to sanitize each molecules? # reactiontest.py from rdkit import Chem from rdkit.Chem

Re: [Rdkit-discuss] Question about Run Reaction

Hi Taka, You have to call SanitizeMol() on the product(s) explicitely. The error is caused by the reactants not being 'sanitized'. Best wishes, Michal On Saturday, 6 February 2016, Taka Seri wrote: > Dear RDKitters, > > I have question about rdkit reaction function. > I want

[Rdkit-discuss] Question about Run Reaction

Dear RDKitters, I have question about rdkit reaction function. I want to generate molecules using several reaction steps. I referred rdkit blog post, and wrote following code. But second step of reaction caused error. I could not difference about mol and mol2 object. I wonder if anyone could help