01 May 2019 3 3K Report

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

@SUBSTRUCTURE

1 **** 1

@MOL_PROPERTY

Name

SciTegic.value.StringValue

AK-968

@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

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