Can you provide an example? (Please cc to the list)
- Noel
On 25 November 2013 13:20, C Anthony Lewis <cale...@plymouth.ac.uk> wrote:
> 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
>
> web: http://www.pegg.org.uk
>
> http://www.plymouth.ac.uk/chemistry
>
>
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