velopment.
Danni
- Original Message
From: Noel O'Boyle
To: Geoff Hutchison
Cc: dannihar...@sbcglobal.net; Openbabel-DEV net
Sent: Fri, February 17, 2012 5:30:25 AM
Subject: Re: [OpenBabel-Devel] CDX-and chirality(Sept 2007 last post)
Hi Danni,
The CDK format stores stereochemi
Hi Danni,
The CDK format stores stereochemistry using the Cahn-Ingold-Prelog
system. *sigh*
Unfortunately, Open Babel has no code for interpreting or generating
CIP symbols. The first step in adding support would be to port the CIP
code from RDKit or so to Open Babel.
I'll look into it, but that
No, there is not yet support for grabbing all stereochemistry from CDX files.
In the 2.3.x effort, the stereochemistry code was completely rewritten.
If you are considering looking at the code, I suggest posting to the list, as
others (particularly Noel O'Boyle) can probably help.
-Geoff
On Fe
