Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens

Thanks, Yannick On Thu, Feb 8, 2018 at 2:41 PM, John Mayfield wrote: > Stereochemistry was not copied properly: https://github.com/ > cdk/cdk/commit/c05d6658dba750467db06a3f46414abe374e33a6#diff- > 0b33035e99ab1a3283d5f24de671e111 > > On 8 February 2018 at 20:00,

Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens

Hi John, I have switched to CDK 2.1.1 and it works properly now. I am wondering what caused this discrepancy in the older version. Thanks, On Thu, Feb 8, 2018 at 11:12 AM, Yannick .Djoumbou wrote: > Hi John, > > I am using CDK 1.5.13. I just copy/pasted your code, and I

Re: [Cdk-user] InChiKey changing Upon simple conversion of implicit hydrogens

Which version are you using, works okay for me on 2.2-SNAPSHOT and not much should have changed their since a few years: public static void main(String[] args) throws CDKException { String smi = "C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@]2(O)C#C";