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.
prompt> sizefilter.py -minhac 10 dbase.oeb.gz prompt> sizefilter.py -minhac 10 -maxwt 300 -i dbase.oeb.gz -o output.oeb.gz