As an FYI: the changes to carry reactant atom indices over into reaction
products are already merged and will be in the next release.
Here’s the issue connected to the changes:
https://github.com/rdkit/rdkit/issues/1269
Best,
-greg
On Mon, 17 Sep 2018 at 18:23, Ivan Tubert-Brohman <
Hi Connor,
Thank you for your suggestions! I think the isotope hack will work for me
for now, but for the longer term it would be nicer to have the official
version of RDKit provide sufficient atom mapping information, so I'll
consider that as well.
Ivan
On Mon, Sep 17, 2018 at 11:52 AM, Connor
Hi Ivan,
This is something I ran into a couple years ago - it's a pretty easy fix.
One approach is to update the source with a few lines to copy over the atom
map numbers from the reactants to the products as a new field. You can see
the necessary changes to the code in my forked version here:
I'd like to know where each atom in a reaction product came from, but as
far as I can tell, RDKit doesn't provide enough information. Here's what I
found out empirically so far.
There are four kinds of product atoms:
1. New atoms: atoms are defined in the product template without a mapping
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