Subject: SMILES Parse Error: Unclosed Ring Due to Invalid SMILES String

[Gray-Tu]

Hi team,

First, thank you for developing this tool.

While following the instructions in the README to run the tests with:

python -m unittest bmfm_sm.tests.all_tests

I encountered the following error:

[10:01:04] SMILES Parse Error: unclosed ring for input: 'cccc1C(=O)NCC1(O)CCOCC1'

It appears the error is caused by an invalid SMILES string, where the ring closure digit "1" is used three times in:

cccc1C(=O)NCC1(O)CCOCC1

This violates the SMILES specification, which requires ring-opening and ring-closing digits to occur in pairs.

The problematic line is located in:

File: bmfm_sm/core/tests/test_core_data_modules_fuse_ops.py
Line 66:

sample_dict[ns.FIELD_DATA_LIGAND_SMILES] = "cccc1C(=O)NCC1(O)CCOCC1"

I'm not sure if this test is intentionally using an invalid SMILES to check error handling, or if this was unintended. Just wanted to raise it in case it's worth reviewing.

Thanks again!

Best,
Gray