I am using batch files from ZINC and trying to apply Lipinksi filter on it with openbabel. I am using the official documentation. Although obabel is able to filter on the basis of MW, HBD and HBA, it seems to failing with logP and Rotatable bonds. If I include logP and Rotatable bond, it converts "0" molecules. Here is an example code that I am using:
saurabh@saurabh-Inspiron-5521 ~ $ obabel NewcdpsPart2.sdf -O part2logP-Filter.sdf --filter "logP<=5" or this: obabel NewcdpsPart2.sdf -O part2logP-Filter.sdf --filter "ROTATABLE_BONDS<=10" This works well: obabel NewcdpsPart2.sdf -O part2Filter.sdf --filter "MW<=500 & HBA2<=10 & HBD<=5" I am on Linux and have tried it on Ubuntu 14.04 and 16.04 with same results Openbabel version 2.3.2 -- View this message in context: http://forums.openbabel.org/Open-Babel-2-3-unable-to-filter-batch-SDF-files-on-basis-of-logP-and-ROTATABLE-BOND-tp4659418.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
