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

2018-02-08 Thread Yannick .Djoumbou
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, Yannick .Djoumbou > wrote: > >

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

2018-02-08 Thread John Mayfield
Stereochemistry was not copied properly: https://github.com/cdk/cdk/commit/c05d6658dba750467db06a3f46414abe374e33a6#diff-0b33035e99ab1a3283d5f24de671e111 On 8 February 2018 at 20:00, Yannick .Djoumbou wrote: > Hi John, > > I have switched to CDK 2.1.1 and it works properly now. I am wondering >

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

2018-02-08 Thread Yannick .Djoumbou
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 get exactly the > respo