Hi Noel, Many thanks for the reply... I've attached one of my smaller files, which contains the data for all constitutional isomers of C8H18 (alkane, 18 isomers), and a document describing the format of this '*.res' file provided by the authors. I hope this helps.
Anthony From: Noel O'Boyle [mailto:baoille...@gmail.com] Sent: 25 November 2013 13:38 To: C Anthony Lewis Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] User defined 'mask' for data import Can you provide an example? (Please cc to the list) - Noel On 25 November 2013 13:20, C Anthony Lewis <cale...@plymouth.ac.uk<mailto: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<mailto:cale...@plymouth.ac.uk> web: http://www.pegg.org.uk<http://www.pegg.org.uk/> http://www.plymouth.ac.uk/chemistry ________________________________ This email and any files with it are confidential and intended solely for the use of the recipient to whom it is addressed. If you are not the intended recipient then copying, distribution or other use of the information contained is strictly prohibited and you should not rely on it. If you have received this email in error please let the sender know immediately and delete it from your system(s). Internet emails are not necessarily secure. While we take every care, Plymouth University accepts no responsibility for viruses and it is your responsibility to scan emails and their attachments. Plymouth University does not accept responsibility for any changes made after it was sent. Nothing in this email or its attachments constitutes an order for goods or services unless accompanied by an official order form. <http://www.plymouth.ac.uk/worldclass> ------------------------------------------------------------------------------ Shape the Mobile Experience: Free Subscription Software experts and developers: Be at the forefront of tech innovation. Intel(R) Software Adrenaline delivers strategic insight and game-changing conversations that shape the rapidly evolving mobile landscape. Sign up now. http://pubads.g.doubleclick.net/gampad/clk?id=63431311&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss<http://www.plymouth.ac.uk/worldclass> <http://www.plymouth.ac.uk/worldclass> ________________________________ [http://www.plymouth.ac.uk/images/email_footer.gif]<http://www.plymouth.ac.uk/worldclass> This email and any files with it are confidential and intended solely for the use of the recipient to whom it is addressed. If you are not the intended recipient then copying, distribution or other use of the information contained is strictly prohibited and you should not rely on it. If you have received this email in error please let the sender know immediately and delete it from your system(s). Internet emails are not necessarily secure. While we take every care, Plymouth University accepts no responsibility for viruses and it is your responsibility to scan emails and their attachments. Plymouth University does not accept responsibility for any changes made after it was sent. Nothing in this email or its attachments constitutes an order for goods or services unless accompanied by an official order form.
C8H18.res
Description: C8H18.res
RES_FORM.DOC
Description: RES_FORM.DOC
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