Ignore message.
It was sent prior to my previous message, but with an unsubscribed email
account. Apparently, this takes one day to be published in the mailing list
in constrast to instantaneous publishing for subscribed accounts.
My apologies for the spam.
nick
From: Nick Vandewiele [mailto:nickvandewi...@gmail.com]
Sent: Monday, January 07, 2013 10:47 AM
To: openbabel-discuss@lists.sourceforge.net
Subject: [Open Babel] stereochemistry in openbabel.jar
Hi
I wanted to use some openbabel functionality in my java-based code, more
particularly the stereo-perception algorithm of Razinger, implemented in
OBStereoUnitSet
<http://openbabel.org/dev-api/group__stereo.shtml#gaebf264394d502844b99b1dbe
031ea185> FindStereogenicUnits (OBMol *mol, const std::vector< unsigned int
> &symClasses)"
I am quite interested in this method because i believe it's the only
implementation of the Razinger algo that is around.
So I looked at the java wrapper "openbabel.jar", but I couldn't find any
classes related to stereochemistry in there. Am I correct in saying that
this java wrapper does not include the entire openbabel project, but only a
set of core classes?
Does cinfony provide wrappers for the stereochemistry part of openbabel?
regards,
Nick
--
e-mail: nickvandewi...@gmail.com
phone: +32 478 46 18 56
------------------------------------------------------------------------------
Master SQL Server Development, Administration, T-SQL, SSAS, SSIS, SSRS
and more. Get SQL Server skills now (including 2012) with LearnDevNow -
200+ hours of step-by-step video tutorials by Microsoft MVPs and experts.
SALE $99.99 this month only - learn more at:
http://p.sf.net/sfu/learnmore_122512
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
