Hello,
I'm using obabel for converting smiles to 3d mol2 with --gen3D. However,
when I run the command on another machine I get a different set of
coordinates that make the rest of my script fail.
I'd like to obtain always the same coordinates and I was wondering if
obabel accepts a seed or
example:
python setup.py build_ext -I/usr/local/include/openbabel3 -L/usr/local/lib
python setup.py install
FATAL: While performing build: while running engine: exit status 1
Can anyone help me to make my script work?
Thanks a lot
--
Antonio Jesús Banegas Luna
Docente e Investigador
*UCAM Unive