On 05/12/2011 14:30, Noel O'Boyle wrote: > I don't know if Open Babel supports joining fs files, so joining the > sdf may be your only choice. Chris? > > On 5 December 2011 15:20, Jochen Schreiber<joc...@googlemail.com> wrote: >> One question: Sholud i join the fs Files or the sdf Files and create the fs >> File on the joined sdf Files? >> >> What is better?
fs files cannot be joined. So concatenating the sdf files is the way to go. However, the combined file cannot be larger than 4GB (a 32 bit position is used). This format needs some work to overcome this limitation. I think this would be better than accepting multiple fs files, as you originally wanted to do, although that would be a possible future alternative. Chris >> >> Am 05.12.2011 um 14:50 schrieb Noel O'Boyle: >> >>> If I would you, I would join the sdf files, and then convert that to a >>> single fs file. >>> >>> To join: >>> cat *.sdf tmp.txt >>> mv tmp.txt joined.sdf >>> >>> - Noel >>> >>> On 3 December 2011 11:53, Jochen Schreiber<joc...@googlemail.com> wrote: >>>> Hello to everybody, >>>> >>>> first i want to say hello. My first post in this mailinglist. >>>> >>>> I have a question. I have downloaded the full pubchem compound database >>>> and convert all the sdf files to fs Files. >>>> >>>> Now i have 2138 fs-Files and i have a query.mol and i want to search the >>>> top 5 similarity molecules in all fs-Files. My usage: >>>> >>>> sh: babel Compound_000025001_000050000.fs results2.sdf -query.mol >>>> >>>> Now i want to put in all fs-Files in this command. How does it work? >>>> >>>> I found solutions for that problem in java but i need to do this over the >>>> commandline. >>>> >>>> So i hope you could help me. >>>> >>>> With best, >>>> >>>> Jochen Schreiber >>>> >>>> >>>> >>>> >>>> >>>> ------------------------------------------------------------------------------ >>>> All the data continuously generated in your IT infrastructure >>>> contains a definitive record of customers, application performance, >>>> security threats, fraudulent activity, and more. Splunk takes this >>>> data and makes sense of it. IT sense. And common sense. >>>> http://p.sf.net/sfu/splunk-novd2d >>>> _______________________________________________ >>>> OpenBabel-discuss mailing list >>>> OpenBabel-discuss@lists.sourceforge.net >>>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure > contains a definitive record of customers, application performance, > security threats, fraudulent activity, and more. Splunk takes this > data and makes sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-novd2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
