Re: [OpenBabel-scripting] Chiral flag lost

[Noel O'B. <bao...@gm...>]

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 <dav...@gm...> 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.
>
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