SmilesParser fails to parse simple smiles

singa-bio / singa

:leaves: SiNGA (Simulation of Natural Systems using Graph Automata) is an open-source library containing tools especially for structural bioinformatics and systems biology.

MIT License

8 stars 2 forks source link

SmilesParser fails to parse simple smiles #85

Closed fkaiserbio closed 5 years ago

fkaiserbio commented 5 years ago

parsing of the SMILES string CC(=O)N(C)C produces a NPE, but works on PubChem website: https://pubchem.ncbi.nlm.nih.gov/edit2/index.html
test shouldParseFragment() that should execute properly was introduced with commit c4105a0eeb6e35efe2319cfc27cdbfcff9577868

cleberecht commented 5 years ago

should be fixed in commit 6b44426

fkaiserbio commented 5 years ago

tested and works