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obchord

PostgreSQL extension for Chemical Objects in a Relational Database (CHORD) and openbabel

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Richard Papworth avatar Jason Huang avatar

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TJ O'Donnell avatar Min Zheng avatar

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Question regarding approach to handling of tautomers

Hi TJ.

Regarding the tautomer section at https://github.com/tjod/obchord/wiki/Isomers,-Tautomers-and-Canonical-Smiles,-Oh-My! and the graph described as CCOC(CC(O)C)O.H10+0, I was wondering did you develop this idea yourself, or do you know who came up with it?

You see, I've been trying to track down the origin of this idea, which Roger has previously described to me, and as included in molhash for example (https://nextmovesoftware.github.io/molhash/introduction.html#heteroatom-protomer-tautomer). Roger claims that it was first described by an attendee at a Daylight meeting prior to his joining Metaphorics (i.e. pre 1998). Dave Weininger didn't believe it possible but spent the night coding it up, and then presented it the next day. Roger heard the story second-hand, and doesn't know the identity of this attendee. Was it you by any chance? Or perhaps you've heard more about this?

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