Hi Francois,
If it helps, this is what Ive been using while playing with atom types:
https://github.com/ljmartin/snippets/blob/master/snippet_atom_typing.ipynb
The SMARTS codes were taken from down the bottom of this page
Hi,
I have a related question:
how to output the type of an atom in a molecule,
if possible in a human-readable format; i.e. a human
readable/understandable string rather than some (obscure) integer.
I am interested to look at the atom types used by the ECFP
and the FCFP fingerprints.
Thanks a
Yep, that's quite similar to what I'm working on. In fact, I'm probably
going to borrow some of your example for mine. :-)
On Thu, Jan 31, 2019 at 12:50 AM Lewis Martin
wrote:
> Thanks so much Greg!
>
> If I catch your drift, you are talking about the new fingerprint
> generators from the
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