Hi I have mol2 datafile from molecular docking I am extracting molecules using openbabel > obabel test.mol2 -O t.mol2 --filter "title='AK-968'"
########## last few lines of molecule mol2 format ##### 25 23 21 ar 26 24 21 1 @<TRIPOS>SUBSTRUCTURE 1 **** 1 @<SCITEGIC>MOL_PROPERTY Name SciTegic.value.StringValue AK-968 @<SCITEGIC>MOL_PROPERTY minimizedAffinity SciTegic.value.StringValue -8.02212 ################### end of molecule ######## openbabel extracts the molecules but doesn't include minimizedAffinity property. Is there a way to extract this property as well tried using --append and --property args. Thanks -- Sent from: http://forums.openbabel.org/General-discussion-f3090658.html _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
