Re: [Rdkit-discuss] How to number the outputs of a reaction?

Hi Jennifer, On Mon, Oct 2, 2017 at 12:59 AM, Jennifer Wei wrote: > > I have one more question: I am a bit stuck as to how to rebuild my rdkit. > Ideally I would like to create a separate conda environment with the > modified rdkit. I have mostly followed the

Re: [Rdkit-discuss] How to number the outputs of a reaction?

Hi Kovas and Connor, Thank you for the helpful pointers to the modifications in the rdkit code to help me number reactions. I have one more question: I am a bit stuck as to how to rebuild my rdkit. Ideally I would like to create a separate conda environment with the modified rdkit. I have mostly

Re: [Rdkit-discuss] How to number the outputs of a reaction?

There should be a post in there about changing the RDKit C++ code to make that property available. It's a very small change! - Kovas From: Jennifer Wei Sent: Friday, September 29, 2017 10:51:02 AM To: Kovas Palunas;

Re: [Rdkit-discuss] How to number the outputs of a reaction?

Hi Kovas, Thank you so much for pointing me to this github issues page and for sharing your code! It is very helpful. I'm having a bit of trouble with the 'react_atom_idx' property. Where did this get set initially? If I try to run your code as written on the github page, it does not recognize

Re: [Rdkit-discuss] How to number the outputs of a reaction?

Hi Jennifer, I had this same issue a while back. Here is an issue I posted about it on the github: https://github.com/rdkit/rdkit/issues/1269 I never did make the pull request mentioned in the issue, but all the code that does what you want should be in there. Let me know if you have any

[Rdkit-discuss] How to number the outputs of a reaction?

Hi All, I am working with atom mapping for reactions. How do I get the correct atom mapping for my products? I have tried the following: >> rxn = rdChemReactions.ReactionFromSmarts('[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]') >> rcts_lab = (Chem.MolFromSmiles('[C:1](=[O:2])[O:3]'),