 source /nfs/soft/www/apps/zinc15/envs/production/env.csh

setenv molgrep /nfs/soft/tools/apps/molgrep/molgrep.py


foreach i (x???)
	if (-e $i.out) then
		echo $i is done
	else
		$molgrep smarts -f pats.txt  $i $i.out  # COO-
	#$molgrep smarts -s '[#6]-C(=O)[OD1]' $i $i.1.out  # COO-
	#$molgrep smarts -s '[#6]-C(=O)-O-[CD1]' $i $i.2.out  # Me ester
	#$molgrep smarts -s '[#6]-c1nnn[nH]1' $i $i.4.out  # tetrazole
	#$molgrep smarts -s 'c-C#N' $i $i.5.out  # aryl-nitrile
	#$molgrep smarts -s '[#6]-C(=O)-O-C(-[CD1])(-[CD1])-[CD1]' $i $i.3.out  # tBu ester
	endif

end
