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Molecule.from_file reading SMILES using RDKit backend ignores first molecule #418

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j-wags opened this issue Sep 12, 2019 · 0 comments · Fixed by #419
Closed

Molecule.from_file reading SMILES using RDKit backend ignores first molecule #418

j-wags opened this issue Sep 12, 2019 · 0 comments · Fixed by #419
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bug effort:low priority:medium
Milestone
0.5.1

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@j-wags
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j-wags commented Sep 12, 2019

Describe the bug
Reading a SMILES file using Molecule.from_file on the RDKit backend doesn't read the first molecule in the file.

To Fix
Add titleLine=False as a kwarg to SmilesMolSupplier here
@j-wags j-wags added this to the 0.5.1 milestone Sep 12, 2019
j-wags added a commit that referenced this issue Sep 12, 2019
@j-wags
Fix #418
4c6dda0
@j-wags j-wags mentioned this issue Sep 12, 2019
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bug effort:low priority:medium
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0.5.1
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[WIP] Parameter coverage iPython notebook openforcefield/openff-toolkit
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