Okay, thank you. We do use RXNMapper and in our experience the numbers they state in their publication are a bit optimistic...
On Thu, Oct 20, 2022 at 7:25 PM John Mayfield <john.wilkinson...@gmail.com> wrote: > It does not, personally today I would use the IBM AI based one. > > On Thu, 20 Oct 2022 at 07:05, Uli Fechner <u...@pending.ai> wrote: > >> Hi, >> >> I vaguely remember that there is/was code in the CDK for atom-to-atom >> mapping of reactions (wasn't that RDTool?). However, I cannot find that now. >> >> RDTool by Asad uses CDK. But its maintenance seems to be lacking a bit >> (last pre-release based on CDK 2.5 is back from Mar 2021). >> >> Does CDK provide atom-to-atom mapping for reactions at the moment? Are >> there any open-source tools out there other than RDTool that offer that >> functionality and use CDK as a library? >> >> Any help is appreciated. >> Uli >> >> _______________________________________________ >> Cdk-user mailing list >> Cdk-user@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/cdk-user >> >
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