/tuning-substructure-queries-ii.html
From: Greg Landrum
Sent: Tuesday, November 5, 2019 11:26 PM
To: Markus Heller
Cc: rdkit-discuss (rdkit-discuss@lists.sourceforge.net)
Subject: Re: [Rdkit-discuss] Explicit H in substructure searches
Paolo's answer was completely correct, but there's
Hi Paolo,
Thank you very much for this! This clarified issues I hadn’t even thought
about yet
Cheers
Markus
From: Paolo Tosco
Sent: Tuesday, November 5, 2019 2:49 PM
To: Markus Heller ; rdkit-discuss
(rdkit-discuss@lists.sourceforge.net)
Subject: Re: [Rdkit-discuss] Explicit H
Paolo's answer was completely correct, but there's an additional point
that's worth mentioning here.
Hs are often included in query molecules with the intent of restricting
possible valence states of atoms, not because the user is actually
interested in matching Hs. In this case you can use the
Hi Markus,
I tried to put together a comprehensible explanation in his gist:
https://gist.github.com/ptosco/1088937ce332bd66c999a2a5fbc855b3
Please also refer to the following threads on the mailing list:
https://sourceforge.net/p/rdkit/mailman/message/29679834/
Hi,
I'm trying to understand how to properly use explicit hydrogens in substructure
searches. Below is an example. I would like to find all molecules that
contain my query with hydrogens at the nitrogens, and I thought I was on the
right track ... Why does the first query with the explicit
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