PatWalters
inelegant exit for smiles file with no names
using a *.smi file which contains smiles strings but no names causes an inelegant error.
benzene.smi = c1ccccc1
rd_filters filter --in benzene.smi --prefix foo using 8 cores Using alerts from Inpharmatica Wrote SMILES for molecules passing filters to foo.smi Wrote detailed data to foo.csv Traceback (most recent call last): File "/Users/mikebower/anaconda3/envs/reverie_env/bin/rd_filters", line 8, in
sys.exit(main()) File "/Users/mikebower/anaconda3/envs/reverie_env/lib/python3.6/site-packages/rd_filters/rd_filters.py", line 202, in main fraction_passed = "%.1f" % (num_output_rows / num_input_rows * 100.0) ZeroDivisionError: division by zero
but benzene.smi = c1ccccc1 benzene
rd_filters filter --in benzene.smi --prefix foo using 8 cores Using alerts from Inpharmatica Wrote SMILES for molecules passing filters to foo.smi Wrote detailed data to foo.csv 1 of 1 passed filters 100.0% Elapsed time 0.31 seconds
people who have worked with your code before will know to have the compound id or name there, but others may not understand what the error comes from.
I had the same issue. If the test.smi was given or error message was clear to the real source of the problem, I would find the solution a lot easier.
Or, maybe, a crash-proof behavior. Such as: if a SMILES has no name, use the SMILES itself as a default name.
