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 <[email protected]> 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 > Sent from the openbabel-scripting mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! > Finally, a world-class log management solution at an even better price-free! > Download using promo code Free_Logger_4_Dev2Dev. Offer expires > February 28th, so secure your free ArcSight Logger TODAY! > http://p.sf.net/sfu/arcsight-sfd2d > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting > ------------------------------------------------------------------------------ Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log management solution at an even better price-free! Download using promo code Free_Logger_4_Dev2Dev. Offer expires February 28th, so secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsight-sfd2d _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
