:20 AM
To: Christos Kannas
Cc: RDKit , Paolo Tosco
Subject: Re: [Rdkit-discuss] Matching Generalized Compounds
Thanks for the feedback and code example!
I understand that it works to make a third query mol using MCS that matches
both the original mols to then match with. However, this seem
am
definitely not interested in doing generic query to query matching.
- Kovas
*From: *Christos Kannas
*Date: *Thursday, August 23, 2018 at 7:53 AM
*To: *Kovas Palunas
*Cc: *RDKit , Paolo Tosco
*Subject: *Re: [Rdkit-discuss] Matching Generalized Compounds
Hi Kovas,
You have two fuzz
Kannas
Date: Thursday, August 23, 2018 at 7:53 AM
To: Kovas Palunas
Cc: RDKit , Paolo Tosco
Subject: Re: [Rdkit-discuss] Matching Generalized Compounds
Hi Kovas,
You have two fuzzy compounds that you try to match them, because our intuition
says that any atom notation [*:1] from m1 should match
Hi Kovas,
You have two fuzzy compounds that you try to match them, because our
intuition says that any atom notation [*:1] from m1 should match the
Fluorine [F:11] in m2 and any atom [*:14] in m2 should match Carbon [CH3:4]
in m1.
The issue here is that you create two query compounds from m1 and
Dear Kovas,
It looks like GetSubstructMatch() only finds a match if the dummy atom
is in the query, not if it is in the molecule they you are matching the
query against.
This notebook present a possible solution off the top of my head:
Hi All,
I’m interested in having GetSubstructMatches return non-“null” results in the
following example. The results should lead to a match where atom 1 maps to
atom 11, 2 to 12, etc.
m1 = Chem.MolFromSmiles('[*:1][CH2:2][C:3]([CH3:4])=[CH2:5]')
m2 =
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