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>>>1. tautomers in rdkit (MARIA BRANDL)
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>>1. tautomers in rdkit (MARIA BRANDL)
>>2. Re: tautomers in rdkit (Peter S. Shenkin)
>>3. official Tripos MOL2 file format PDF document (Francois BERENGER)
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> Message: 1
> Date: Tue, 11 Apr 2017 06:43:39 +0000 (UTC)
> From: MARIA BRANDL <m.bra...@btinternet.com>
> Subject: [Rdkit-discuss] tautomers in rdkit
> To: "rdkit-discuss@lists.sourceforge.net"
> <rdkit-discuss@lists.sourceforge.net>
> Message-ID: <1522
Just from the slides, it's not clear that Roger had a solution; the slides
seem to just suggest an approach. Am I missing something here?
That is, he defined the invariants that all tautomers of a compound have to
share and expressed it as a SMARTS + constraints; but I didn't see that he
provided
Dear all,
Is there going to be an attempt at coding Roger Sayle's "Alternative Approach"
to tautomers described inRDKit: Six Not-So-Easy Pieces [RDKit UGM 2016] into
RDKit ?
I have managed to get reasonable tautomers out of Resonance.cpp using:
suppl =
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