I am using perl with Chemistry::OpenBabel for canonicalizing some smiles
strings, using this construct:
$obConversion->SetInAndOutFormats("smi", "can")
Is there something I can change the "can" to so that it will strip out the
stereochemistry?
Thanks,
Jeff
Full demo program:
use strict;
use Chemistry::OpenBabel;
my $obConversion = new Chemistry::OpenBabel::OBConversion or die $!;
$obConversion->SetInAndOutFormats("smi", "can") or die $!;
my $obMol = new Chemistry::OpenBabel::OBMol;
$obConversion->ReadString($obMol, 'C/C=C\C') or die $!;
print $obConversion->WriteString($obMol);
------------------------------------------------------------------------------
Learn Graph Databases - Download FREE O'Reilly Book
"Graph Databases" is the definitive new guide to graph databases and
their applications. This 200-page book is written by three acclaimed
leaders in the field. The early access version is available now.
Download your free book today! http://p.sf.net/sfu/neotech_d2d_may
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
