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Software for generation of ring-chain tautomerism?

Asked by , Edited by paskalevavesselina

Software for generation of ring-chain tautomerism?

NN comments
wdiwdi
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Wiki broken? I added an answer, but it does not show up..

wdiwdi
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Yes, I see it now, too – but not when originally posted. A temporary hiccup? I have deleted the empty post…

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2 answers

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chem-bla-ics [ Admin ] from Dokkum, Nederland

What kind of ring-chain tautomerism are you looking for? Did you try the tautomerism support for ring systems in the InChI software? If so, the Chemistry Development Kit has functionality to enumerate the tautomers, with code along the lines of:


tautomerGenerator = new InChITautomerGenerator();
tautomers = tautomerGenerator.getTautomers(adenine)

NN comments
paskalevavesselina
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I’m looking for electrophilic ring-chain tautomerism where the structure change occures between an open-chain form and a ring-form through an H-transfer (as in the structure of ribose). Yes, I tried InChI software in CDK it doesn’t support ring opening and ring closing.

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wdiwdi [ Editor ] from Frankfurt am Main, Deutschland

Any toolkit which can process a SMIRKS string? Or am I missing something in that question?

NN comments
chem-bla-ics
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Is there a default (published?) list of SMIRKS for these tautomerizations? The author of the question is pretty brief, but I guess a subquestion would be which tautomerization reactions that software supports…

paskalevavesselina
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I’m sorry for the brief question…I am looking for a software in wich when I input the target molecule structure(by SMARTS, SMILES, SMIRKS, drow it or sth) it generates and enumerate the possible tautomeric forms (ring-chain once…about other kinds of tautomerization I’ve got options)…

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