> One pattern I can’t get to work is an aniline, I’ve tried various > permutations including
I’d use the SMARTS match in the obabel command-line tool or even a depiction: obabel testMol.sdf -O out.svg -s “Nc1ccccc1 red" -xu -d > TRANSFORM [N^3]c1ccccc1 >> [N+:1]c1ccccc1 4.6 The N is seen as an sp2-hybrid so you’d need [N^2] to match it. > Nc1ccccc1 >>[ N+:1]c1ccccc1 4.6 That appears to work for me. But for all else, I’d go with [#7R0]c1ccccc1 because it’s guaranteed to be element #7 and you don’t want to flag ring nitrogens. Hope that helps, -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
