pschwllr/MolecularTransformer

Segmentation fault in score-prediction.py

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When I run the score-prediction.py I encountered this error: (error occurred at the last line, all previous lines are just for the context)

[11:13:47] Can't kekulize mol. Unkekulized atoms: 18 19 20 21 22 24 26 27 28

[11:13:47] Can't kekulize mol. Unkekulized atoms: 2 3 4 23 24

[11:13:47] SMILES Parse Error: extra open parentheses for input: 'O=C(NC1CCCCC1O)c1cc(-c2c(OCC(F)(F)F)nc(C(F)(F)F)c2)c(F)c1C(F'
[11:13:47] Can't kekulize mol. Unkekulized atoms: 9 10 11 12 17

[11:13:47] SMILES Parse Error: extra open parentheses for input: 'COC(=O)C1(C(C(=O)O)C=CC(=O)O1'
[11:13:47] Can't kekulize mol. Unkekulized atoms: 10 11 24

[11:13:47] SMILES Parse Error: unclosed ring for input: 'CCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCO3)c2c(Nc2cccc3C2)c1'
[11:13:47] SMILES Parse Error: extra close parentheses while parsing: CC(=O)Nc1ccc(C(O)CNc2ccc(C)cc2)OSi(C)C(C)(C)C)c1
[11:13:47]


Pre-condition Violation
no atoms
Violation occurred on line 173 in file //rdkit/Code/GraphMol/ROMol.cpp
Failed Expression: getNumAtoms() > 0


[11:13:47] SMILES Parse Error: syntax error while parsing: CCOc1cc(C(=Nc2ccc(I)o2)ccc1-
[11:13:47] SMILES Parse Error: Failed parsing SMILES 'CCOc1cc(C(=Nc2ccc(I)o2)ccc1-' for input: 'CCOc1cc(C(=Nc2ccc(I)o2)ccc1-'
[11:13:47] SMILES Parse Error: extra open parentheses for input: 'CCC(=O)N1CCCC(NC(=O)c2c[nH]c3c(-c4c(OCC5CC5)ccc5c4O)C1'
[11:13:47] SMILES Parse Error: extra close parentheses while parsing: CN(C)c1cccc(C(Cc2cc(-c3ccc(Cl)c(Cl)c3)n(-c3ccc(Cl)cc3Cl)c2)c1)C)C)n(Cl)C)c1
Segmentation fault (core dumped)

I don't know why this happened. This is my command for running the code.

python3.7 -m pdb score_predictions.py -targets /code/data/${dataset}/tgt-test.txt -predictions experiments/results/predictions_MIT_mixed_model_step_110000.pt_on_MIT_mixed_test.txt -beam_size 1

@Anonnoname Hey, I am getting the same error, what did you do to solve it?