Re: [OpenBabel-scripting] How to use option when converting a file..

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

The enum part is fine. e.g. openbabel.OBConversion.GENOPTIONS is 1,
etc. Even if you use this, you get a segfault.

2008/10/14 Chris Morley <c.m...@ga...>:
> Jérôme Hert wrote:
>> Dear Colleaugues,
>>
>> I was trying to use an option when converting a file into a different
>> format.
>>
>> I use Perl so I write something like
>> use Chemistry::OpenBabel;
>> my $obMol = new Chemistry::OpenBabel::OBMol;
>> my $obConversion = new Chemistry::OpenBabel::OBConversion;
>> $obConversion->SetInAndOutFormats( "mol2", "pdb" );
>> $obConversion->ReadFile( $obMol, "infile.mol2");
>> $obConversion->WriteFile( $obMol, "outfile.pdb" );
>>
>> That works fine.
>>
>> Now I am trying to add something like:
>> $obConversion->AddOption("d");
>> before reading thr file in, the program doesn't complain but nothing
>> happens (i.e., the hydrogens are still present in the output file).
>>
>> Anybody has any idea how these options are named? Any has any clue about
>> all those GetOptions, SetOption, GetOptions etc of that class in Perl?
>>
> In C++ it would be necessary to use:
>
> obConversion->AddOption("d", OBConversion::GENOPTIONS);
>
> where the second parameter is an enum. I don't know how this is
> translated with the scripting interfaces.
>
> There are three types of option INOPTIONS, OUTOPTIONS and GENOPTIONS.
> On the babel command-line the INOPTIONS, OUTOPTIONS have a prefix,
> e.g. -as and -xn respectively.
> The default for this function is OUTOPTIONS, but -d needs GENOPTIONS.
> Multi-character options are all GENOPTIONS.
>
> It's a bit confusing for the scripting interface user, and perhaps we
> need something like AddGenOption("d")
>
> You could also use a direct function call of DeleteHydrogens().
>
> Chris
>
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