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
