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
answer and explanations.
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> Sebastian
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>
> *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
@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
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
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