Hi there!
Thanks for the contribution. I think this will save me a lot of time.
Do you think that it would be possible to update the documentation to specify the expected file format for *.smi files? I expected they were just text files with one smiles per line, but it appears that a whitespace and index is also required on each line. For example:
This is a valid *.smi file:
valid.smi
whereas this is not:
invalid.smi
It might also be worth loudly failing in these cases, as currently the fpsim2-create-db script simply creates an empty database. Alternatively, you could support SMILES-only text files with an auto-incrementing indexer.
Hi there!
Thanks for the contribution. I think this will save me a lot of time.
Do you think that it would be possible to update the documentation to specify the expected file format for *.smi files? I expected they were just text files with one smiles per line, but it appears that a whitespace and index is also required on each line. For example:
This is a valid *.smi file:
valid.smi
whereas this is not:
invalid.smi
It might also be worth loudly failing in these cases, as currently the
fpsim2-create-dbscript simply creates an empty database. Alternatively, you could support SMILES-only text files with an auto-incrementing indexer.