Tested!
I did not noticed this detail ... too many hours typing and the simple
becomes invisible!!
Very much thanks, Noel,
2011/1/24 Noel O'Boyle [via Open Babel] <
[email protected]<ml-node%[email protected]>
>
> You need to set the input format before calling ReadString. Also
> ReadString returns False if it fails. See the API at
>
> http://openbabel.org/api/2.3/classOpenBabel_1_1OBConversion.shtml#a93558e9c89cda2e1a4f9fb2cadc5c8d1
>
> Regards,
> Noel
>
> On 23 January 2011 22:57, kohai.raul <[hidden
> email]<http://user/SendEmail.jtp?type=node&node=3233628&i=0>>
> wrote:
>
> >
> > Hi all!!
> >
> > I'm testing OpenBabel 2.2.3 with Perl Bindings, and found a very very
> > strange behaviour related to OBConversion.
> >
> > By now, I created a simple perl script 'smiles2anything.pl'
> >
> > ==== smiles2anything.pl ========
> >
> > #!/usr/bin/perl
> >
> > use Chemistry::OpenBabel;
> >
> > $smiles = shift;
> > $service = shift;
> >
> > my $obMolIn = new Chemistry::OpenBabel::OBMol;
> > my $obConv = new Chemistry::OpenBabel::OBConversion;
> >
> > $obConv->ReadString($obMolIn, $smiles);
> > $obConv->SetInAndOutFormats("SMI", $service);
> > my $obOut=$obConv->WriteString($obMolIn);
> >
> > print ("$obOut");
> >
> > ==== Shell ====
> >
> > I've used it as follows:
> >
> > $ ./openbabel-bridge.pl '[H]C([H])=C([H])O[B-]([H])([H])OC([H])[H]'
> 'INCHI'
> >
> > But the result is:
> >
> > *** Open Babel Error in InChI code
> > InChI generation failed
> >
> > ??????
> >
> > ==== After that ====
> >
> > after that, and many many many tests ... I found that if I apply the
> > following "ununderstandable" variation, everything changes!! :-?
> >
> > #!/usr/bin/perl
> >
> > use Chemistry::OpenBabel;
> >
> > $smiles = shift;
> > $service = shift;
> >
> > my $obMolIn = new Chemistry::OpenBabel::OBMol;
> > my $obConv = new Chemistry::OpenBabel::OBConversion;
> >
> > $obConv->ReadString($obMolIn, $smiles);
> > $obConv->SetInAndOutFormats("SMI", "MOL");
> > my $obOut=$obConv->WriteString($obMolIn);
> >
> > $obMolIn->Clear();
> > $obConv->ReadString($obMolIn, $smiles);
> > $obConv->SetInAndOutFormats("SMI", $service);
> > my $obOut=$obConv->WriteString($obMolIn);
> >
> > print ("$obOut");
> >
> > ==== SHELL 2nd attempt ======
> >
> > And now.... :-O
> >
> > $./openbabel-bridge.pl '[H]C([H])=C([H])O[B-]([H])([H])OC([H])[H]'
> 'INCHI'
> >
> > InChI=1S/C3H8BO2/c1-3-6-4-5-2/h3H,1,4H2,2H3/q-1
> >
> > =======================
> >
> > Is this behaviour normal??? does anyone with similar problems??
> >
> > Best Regards,
> >
> >
> >
> > --
> > View this message in context:
> http://forums.openbabel.org/Very-Strange-behaviour-OBConversion-Perl-Bindings-tp3233147p3233147.html<http://forums.openbabel.org/Very-Strange-behaviour-OBConversion-Perl-Bindings-tp3233147p3233147.html?by-user=t>
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> >
> >
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"pro-curando..."
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