Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File

2019-07-18 Thread Wehner, Sebastian via Cdk-user
Legacy reasons i guess …. No actual reason not to upgrade, though. From: John Mayfield Sent: Wednesday, July 17, 2019 10:51 AM To: Wehner, Sebastian Cc: cdk-user@lists.sourceforge.net Subject: Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File Why were you using

Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File

2019-07-17 Thread John Mayfield
answer and explanations. > > > > Sebastian > > > > *From:* John Mayfield > *Sent:* Tuesday, July 16, 2019 6:05 PM > *To:* Wehner, Sebastian > *Cc:* cdk-user@lists.sourceforge.net > *Subject:* Re: [Cdk-user] Stereochemistry is disregarded when creating > SMIL

Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File

2019-07-16 Thread Wehner, Sebastian via Cdk-user
@lists.sourceforge.net Subject: Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File Hi Sebastian, > I am using CDK version 1.4.17 That is a very old version and does not convert stereochemistry correctly. Essentially there wasn't data structures to represent it

Re: [Cdk-user] Stereochemistry is disregarded when creating SMILES from MOL-File

2019-07-16 Thread John Mayfield
Hi Sebastian, > I am using CDK version 1.4.17 That is a very old version and does not convert stereochemistry correctly. Essentially there wasn't data structures to represent it so it was store different for 0D (e.g. SMILES) vs 2D vs 3D. This will all fixed about 7 years ago :-). Latest release