molgrep example
Added by Ivan Tubert-Brohman, itub@cpan.org
usage: ./molgrep.pl <SMARTS pattern> <file(s)...>
prints to STDOUT a table with the filenames, names, formulas, and SMILES
strings for the matching molecules in the files given in the command line
FILES
molgrep.pl - the program
output.txt - the result of running ./molgrep.pl CCC *.smi *.pdb *.mol
Some files with molecules, borrowed from the other examples:
acid_chlorides.smi
ala.mol
amines.smi
example.pdb
gly.mol
input.smi
lava.mol
leu.mol
output.smi
val.mol