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[PyPLIF] Filtering based on a certain bitstring

Januari 14, 2013

Analisis paska simulasi penambatan molekul dengan PyPLIF dengan memperhatikan interaksi esensial. Digunakan pada luaran PyPLIF.

Filtering on a certain interactions after post docking analysis using PyPLIF

PyPLIF_filtering.sh:

#!/bin/sh

# a script to choose the conformation with best Tc-IFP and score from each ligand
# then put them into one file and sort them (all the best ligand conf) by Tc-IFP and score.

rm tc_all.csv
for i in $(cat ligand.lst)
do
best=`awk ‘{if (substr($4,103,1)==1) print $0}’ pyplif_result/${i}_tc.csv | sort -n -k3rn -k2n | head -n1`
# to check which csv is missing
if [ -z “$best” ]; then
echo $i
fi
echo $best >> tc_all.csv
done

sort -n -k3rn -k2n tc_all.csv > tc_all_sorted.csv

 

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