Re: [Rdkit-discuss] tautomers in rdkit

2017-04-18 Thread Peter S. Shenkin
"IIRC, [Roger] gives an example of a large chemical supplier who offered two tautomers of the same compound for sale at very different prices which is at least embarrassing." On the other hand, it provides a great opportunity for arbitrage. ;-) -P. On Tue, Apr 18, 2017 at 4:02 AM, David

Re: [Rdkit-discuss] tautomers in rdkit

2017-04-18 Thread David Cosgrove
Hi JW et al., One of the last things I worked on before leaving AZ was what we called a tautomer-independent molecular representation. What we meant by this was a way of spotting whether a new compound being registered into the corporate collectin was a tautomer of one already in the database. As