#!/bin/csh
#$ -S /bin/csh
#$ -cwd
#$ -o Filter-SMI-REAL.out
#$ -e Filter-SMI-REAL.err 
#$ -t 1-1
hostname
date
#cd /scratch
#mkdir -p stefan/CovFilt-Enamine-300-400-xaaaa-xaa-pattern
#cd stefan/CovFilt-Enamine-300-400-xaaaa-xaa-pattern
#cp /mnt/nfs/exa/work/stefan/Anions/MWT-300-400/tetrazoles/Filt-Enamine-300-400-xaaaa/Filt-Enamine-300-400-xaaaa-xaa/Filt-Enamine-300-400-xaaaa-xaa.smi .
set name=SMI-REAL
set num1=`cat SMI-REAL | wc -l`
#cp 2019-11-9-xiaobo_combine_version-NO-tetrazoles.txt . 
source /nfs/soft/www/apps/zinc15/envs/production/env.csh
setenv molgrep /nfs/soft/tools/apps/molgrep/molgrep.py
$molgrep smarts -f 2019-11-9-xiaobo_combine_version-NO-tetrazoles.txt SMI-REAL Filter-SMI-REAL.smi
#rm 2019-11-9-xiaobo_combine_version-NO-tetrazoles.txt
set num2=`cat Filter-SMI-REAL.smi | wc -l`
echo "${name}	$num2	in $num2"
date
#cp -r filter-Filt-Enamine-300-400-xaaaa-xaa.smi /mnt/nfs/exa/work/stefan/Anions/MWT-300-400/tetrazoles/Filt-Enamine-300-400-xaaaa/Filt-Enamine-300-400-xaaaa-xaa/.
#cd ../
#rm -rf CovFilt-Enamine-300-400-xaaaa-xaa-pattern
