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ersilia-os / zaira-chem

Automated QSAR based on multiple small molecule descriptors
GNU General Public License v3.0
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Incompatible SMILES with Mellody #7

Closed JHlozek closed 2 years ago

JHlozek commented 2 years ago

Describe the bug Zaira initialisation fails due to a specific SMILES string that MellodyTuner doesn't process, which then causes a crash during calculation of the different folds. Offending SMILES: "CCCCCCCCC[c-]1c(=N)on[n+]1C"

To Reproduce Steps to reproduce the behavior:

  1. zaira fit -c 50 -d high -i on CO-ADD_InhibitionData_r03_01-02-2020CSV-10000_-5000_train.csv -o

Expected behavior If Mellody could not assign a fold, then catch the exception (log file attached) and randomly assign a fold.

Desktop (please complete the following information):

CO-ADD_InhibitionData_r03_01-02-2020CSV-10000_-5000_train.csv CO-ADD_InhibitionData_r03_01-02-2020CSV-10000_-5000_train_log.txt

Additional context Add any other context about the problem here.

miquelduranfrigola commented 2 years ago

Hi @JHlozek this has now been solved - a fold is randomly assigned when none is found. Will commit promptly.