#!/bin/csh
#$ -S /bin/csh
#$ -cwd
#$ -o /nfs/exa/work/stefan/Anions/MWT-300-400/Enamine-300-400-xaaim/Enamine-300-400-xaaim-xey/CovEnamine-300-400-xaaim-xey-pattern.out
#$ -e /nfs/exa/work/stefan/Anions/MWT-300-400/Enamine-300-400-xaaim/Enamine-300-400-xaaim-xey/CovEnamine-300-400-xaaim-xey-pattern.err 
#$ -t 1-1
hostname
date
#cd /scratch
#mkdir -p stefan/CovEnamine-300-400-xaaim-xey-pattern
#cd stefan/CovEnamine-300-400-xaaim-xey-pattern
#cp /nfs/exa/work/stefan/Anions/MWT-300-400/Enamine-300-400-xaaim/Enamine-300-400-xaaim-xey/Enamine-300-400-xaaim-xey.smi .
set name=Enamine-300-400-xaaim-xey
set num1=`cat Enamine-300-400-xaaim-xey.smi | wc -l`
cp /nfs/exa/work/stefan/Anions/MWT-300-400/xiaobo-scripts/2019-11-9-xiaobo_combine_version.txt . 
source /nfs/soft/www/apps/zinc15/envs/production/env.csh
setenv molgrep /nfs/soft/tools/apps/molgrep/molgrep.py
$molgrep smarts -f 2019-11-9-xiaobo_combine_version.txt Enamine-300-400-xaaim-xey.smi filter-Enamine-300-400-xaaim-xey.smi
rm 2019-11-9-xiaobo_combine_version.txt
set num2=`cat filter-Enamine-300-400-xaaim-xey.smi | wc -l`
echo "${name}	$num1	$num2 in 50000"
date
#cp -r filter-Enamine-300-400-xaaim-xey.smi /nfs/exa/work/stefan/Anions/MWT-300-400/Enamine-300-400-xaaim/Enamine-300-400-xaaim-xey/.
#cd ../
#rm -rf CovEnamine-300-400-xaaim-xey-pattern
