> On 14. Jan 2021, at 17:46, Jack <[email protected]> wrote: > > Thank you for the prompt response, Chris! > > I gave SingleStructureRandomGenerator a try and it works great! Must be some > pretty robust infrastructure you have there!
Glad to hear that. > My goal is to eventually have a list of N physically possible isomers for any > given molecular formula so I'm going to mess around with your structure > generator as well as OMG. I'd be happy to try out the CDK's new isomer > generator whenever it's released as well! https://btmdx1.mat.uni-bayreuth.de/~alfred/molgenonline/index.html gives you the first 1000 isomers for a molecular formula. But it is, AFAIK, not accessible via an API. For that, you would need to buy Molgen, which clearly is the state-of-the-art of the field, but neither free nor open. > Seriously, thank you for all of your help and all the work you and your team > have done on the CDK. It was really a large community and a number of excellent Dr. Whos who achived this. Kind regards, Chris _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
