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,
--
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