Hi Marcos,
Every call to obabel is overwriting the previous file. You should probably
write to a new file each time or write to stdout and capture the output.
- Noel
On 17 August 2017 at 19:11, Marcos Vinicius Da Silva Santana <
marcossant...@id.uff.br> wrote:
> I posted yesterday about substructure search with Babel. I'm reposting,
> this time with a git link to my code.
> My problem is that I want to run a substructure search of 15000 fragments
> against a dataset of lead compounds. It runs OK for all fragments (I can
> see the results on the Terminal) but Openbabel only outputs to file the
> results of the last fragment.
>
> Since the tutorial only shows this kind of calculation with one compound,
> I imagined that a for loop would suffice to do this kind of large scale job.
>
> Can anybody take a look at my code and help me with this?
>
> https://gist.github.com/Marcosuff/65c03f748200f05660d6770fb5607c59
>
> Best wishes,
>
> Marcos Vinicius Santana
> M.Sc
> Farmacêutico
> Universidade Federal Fluminense
> Laboratório de Antibióticos, Bioquímica, Ensino e Modelagem Molecular
> (LABiEMol)
> Niterói, RJ - Brazil
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
