Dear Open Babelers,
Is it possible for 'the user' (i.e. me) to define a 'mask' to import data from
a file? I'm not sure if I'm using the appropriate words but by 'mask' I mean
something that will enable me to extract a specific re-occurring (but varying)
portion of a file.
In particular, I wish to extract the connection tables from output files
generated by 'SMOG' (see CCL archives
http://www.ccl.net/cca/software/MS-DOS/SMOG/index.shtml and
http://pubs.acs.org/doi/abs/10.1021/ci950393z) and then generate the SMILES
from the table. Unfortunately, I cannot get 'SMOG' to work under Windows 7 and,
anyway, I'm not sure that would help much as the SMILES for each of the isomers
enumerated isn't provided by the application or in the file. Of course, I could
use one or other of the (more current) isomer enumeration applications to
recreate the isomers but I thought I'd first ask about the files I already have.
Many thanks for any suggestions,
Anthony
C. Anthony Lewis
Petroleum & Environmental Geochemistry Group & Centre for Chemical Sciences,
School of Geography, Earth and Environmental Sciences,
University of Plymouth,
Plymouth, Devon PL4 8AA, U.K.
tel: +44 (0)1752 584554
email: cale...@plymouth.ac.uk<mailto:cale...@plymouth.ac.uk>
web: http://www.pegg.org.uk<http://www.pegg.org.uk/>
http://www.plymouth.ac.uk/chemistry
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