Filter molecules by weight or heavy atom count¶
A program that filters molecules by their weight and/or heavy atom
count. The program has four flags: -minhac, the minimum heavy atom
count, -maxhac, the maximum heavy atom count, -minwt, the
minimum molecular weight and -maxwt the maximum molecular
weight. Any combination of the flags can be set. The program will
output the molecules to stdout as SMILES if no output file is set.
Example¶
prompt> sizefilter.py -minhac 10 dbase.oeb.gz
prompt> sizefilter.py -minhac 10 -maxwt 300 -i dbase.oeb.gz -o output.oeb.gz