You're right. We just set that to zero whatever the input. Open Babel does not have code to determine whether a molecule is chiral or not.
- Noel On 5 June 2011 02:19, dave.nunn <[email protected]> wrote: > Am I missing an option, or is OB tromping on my chiral flag? > Using Open Babel 2.3.0, as the script below shows, a mol file > with chiral flag set is read in, but when written out, it is gone? > > -- Dave Nunn > > #!/usr/bin/perl > use strict; > use Chemistry::OpenBabel; > undef($/); > my $molfile = <DATA>; > my $obmol = new Chemistry::OpenBabel::OBMol; > my $obconversion = new Chemistry::OpenBabel::OBConversion; > $obconversion->SetInAndOutFormats('sdf', 'sdf'); > $obconversion->ReadString($obmol, $molfile); > print $obconversion->WriteString($obmol); > __END__ > (S)-2-butanol > OpenBabel06041121052D > > 6 5 0 0 1 0 0 0 0 0999 V2000 > -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 > -2.2321 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 > -2.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 1 2 1 0 0 0 0 > 2 3 1 6 0 0 0 > 2 4 1 0 0 0 0 > 2 5 1 0 0 0 0 > 5 6 1 0 0 0 0 > M END > > > -- > View this message in context: > http://forums.openbabel.org/Chiral-flag-lost-tp3574482p3574482.html > Sent from the openbabel-scripting mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Simplify data backup and recovery for your virtual environment with vRanger. > Installation's a snap, and flexible recovery options mean your data is safe, > secure and there when you need it. Discover what all the cheering's about. > Get your free trial download today. > http://p.sf.net/sfu/quest-dev2dev2 > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting > ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Discover what all the cheering's about. Get your free trial download today. http://p.sf.net/sfu/quest-dev2dev2 _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
