Closed Dlux804 closed 4 years ago
@qle2 Try running model.py from the command line in pycharm to reproduce.
python models.py
I get the following
[11:59:17] SMILES Parse Error: syntax error while parsing: pyrrolidine
. . .
[11:59:17] SMILES Parse Error: Failed parsing SMILES 'pyrrolidine' for input: 'pyrrolidine'
[11:59:17] SMILES Parse Error: syntax error while parsing: 4-hydroxybenzaldehyde
[11:59:17] SMILES Parse Error: Failed parsing SMILES '4-hydroxybenzaldehyde' for input: '4-hydroxybenzaldehyde'
[11:59:17] SMILES Parse Error: syntax error while parsing: 1-chloroheptane
[11:59:17] SMILES Parse Error: Failed parsing SMILES '1-chloroheptane' for input: '1-chloroheptane'
[11:59:17] SMILES Parse Error: syntax error while parsing: 1,4-dioxane
[11:59:17] SMILES Parse Error: Failed parsing SMILES '1,4-dioxane' for input: '1,4-dioxane'
You have selected the following featurizations: rdkit2d
Calculating features... Done.
This has been address in the most recent PR. To fix this in the future, be sure to add
from rdkit import RDLogger RDLogger.DisableLog('rdApp.*')
when importing RDkit
SMILES Parse Error not caught and suppressed by
try: except:
clauses.