What about something like this?
https://gist.github.com/PatWalters/15352d9007c33a214ac13d3dda814624
On Wed, Jun 9, 2021 at 9:28 PM Christopher Schlicksup
wrote:
> Hi Rdkit community,
>
> I have a case where I have pairs of molecules that are very similar, but
> have different atom indices. I w
Hi Rdkit community,
I have a case where I have pairs of molecules that are very similar, but
have different atom indices. I would like to figure out what is the best
way to get pairs of analogous atom indices:
For example, a dictionary that maps each probe atom index to a reference
atom index:
m
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