iscuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Partial substructure match?
On Nov 19, 2020, at 17:48, Gustavo Seabra mailto:gustavo.sea...@gmail.com> > wrote:
Is it possible to search for *partial* substructure matches using RDKit?
...
For example, if the pattern is a naphth
On Nov 19, 2020, at 17:48, Gustavo Seabra wrote:Is it possible to search for *partial* substructure matches using RDKit? ...For example, if the pattern is a naphthalene and the molecule tosearch has a benzene, that would count as a 60% match.A number of people pointed out that RDKit's MCS
it Discuss
Subject: Re: [Rdkit-discuss] Partial substructure match?
One approach could be to assign scoring functions for bond and atom matches
(such as what OE
supports<https://docs.eyesopen.com/toolkits/python/oechemtk/patternmatch.html#mcs-scoring-functions>)
On Fri, Nov 20, 2020 a
;
> Gustavo.
>
> --
> Gustavo Seabra
>
> --
> *From:* Adelene LAI
> *Sent:* Friday, November 20, 2020 9:13:15 AM
> *To:* Dan Nealschneider ; Gustavo
> Seabra
> *Cc:* RDKit Discuss
> *Subject:* Re: [Rdkit-discuss] Partial substruct
.
--
Gustavo Seabra
From: Adelene LAI
Sent: Friday, November 20, 2020 9:13:15 AM
To: Dan Nealschneider ; Gustavo Seabra
Cc: RDKit Discuss
Subject: Re: [Rdkit-discuss] Partial substructure match?
Hi Dan and Gustavo,
MCSS sounds good, but depends on the goal
Cc: RDKit Discuss
Subject: Re: [Rdkit-discuss] Partial substructure match?
Gustavo -
That sounds like the "maximum common substructure" problem. Here's the relevant
section in RDKit's "Getting started in Python"
https://www.rdkit.org/docs/GettingStartedInPython.html#maxim
Gustavo -
That sounds like the "maximum common substructure" problem. Here's the
relevant section in RDKit's "Getting started in Python"
https://www.rdkit.org/docs/GettingStartedInPython.html#maximum-common-substructure
*dan nealschneider* | lead developer
[image: Schrodinger Logo]
Hi all,
Is it possible to search for *partial* substructure matches using RDKit?
I'm aware of "HasSubstructMatch/ GetSubstructMatch", but my impression is
that it only returns full matches (100%) of the required pattern in a
structure.
However, what I'd like to do is a bit different: Imagine I
8 matches
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