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
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