On 13/02/2012 15:22, Nina Jeliazkova wrote: > I've received recently several SDF files, containing various identifiers > and calculated descriptors in the first line of SDF records, as in the > example below. > Is it something OpenBabel generates (I would normally expect these values > as SDF tags) ?
Although Openbabel does not generate many descriptors, those it does can be added to the molecules title with --append, or added as a property with --add. There also a few other commands that add to the title, like Tanimoto coefficients in fastsearching and descriptors in --largest and --sort. Data cannot be extracted from the title. Your text can be added to the title with --addtotitle and --title and as a property with --property. Chris > ID 2 CAS 00051-28-5 NAME 2,4-Dinitrophenol WA 3.077 Mv 0.66 H-046 0 nCb- 3 > MAXDP 3.22 nN 2 Log1/LC50 Exp 4.228 Y-Pred. 3.73 Hat 0.031 > OpenBabel11300911503D > > 17 17 0 0 0 0 0 0 0 0999 V2000 > 1.0036 -0.0771 0.0767 N 0 0 0 0 0 > 0.4459 -1.1831 0.0842 O 0 0 0 0 0 > 0.4192 1.0100 0.1683 O 0 0 0 0 0 > 2.4674 -0.0559 -0.0477 C 0 0 0 0 0 > 3.1472 1.1740 -0.0397 C 0 0 0 0 0 > 4.5422 1.2049 -0.1607 C 0 0 0 0 0 > 5.2556 0.0127 -0.2851 C 0 0 0 0 0 > 6.6098 0.0437 -0.4331 O 0 0 0 0 0 > 4.5644 -1.2017 -0.2820 C 0 0 0 0 0 > 5.2892 -2.4504 -0.3952 N 0 0 0 0 0 > 5.0450 -3.1457 -1.3907 O 0 0 0 0 0 > 6.0320 -2.7636 0.5443 O 0 0 0 0 0 > 3.1704 -1.2589 -0.1706 C 0 0 0 0 0 > 2.6055 2.1147 0.0555 H 0 0 0 0 0 > 5.0495 2.1668 -0.1621 H 0 0 0 0 0 > 6.9404 0.9553 -0.3539 H 0 0 0 0 0 > 2.6586 -2.2196 -0.1789 H 0 0 0 0 0 > 1 4 1 0 0 0 > 1 3 2 0 0 0 > 1 2 2 0 0 0 > 4 5 2 0 0 0 > 4 13 1 0 0 0 > 5 6 1 0 0 0 > 5 14 1 0 0 0 > 6 7 2 0 0 0 > 6 15 1 0 0 0 > 7 9 1 0 0 0 > 7 8 1 0 0 0 > 8 16 1 0 0 0 > 9 13 2 0 0 0 > 9 10 1 0 0 0 > 10 12 2 0 0 0 > 10 11 2 0 0 0 > 13 17 1 0 0 0 > M END > $$$$ > > Best regards, > Nina ------------------------------------------------------------------------------ Try before you buy = See our experts in action! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-dev2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
