yoshida-lab / XenonPy

XenonPy is a Python Software for Materials Informatics
http://xenonpy.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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get_prob error causes interruption #69

Closed stewu5 closed 5 years ago

stewu5 commented 5 years ago

The modifier needs a try-catch to avoid stopping the iteration due to only one failure of molecule modification (caused by not able to find a substring in the N-gram table inside the get_prob function).