OpenFF Toolkit writes coordinates for benzene even if it doesn't have coordinates

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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OpenFF Toolkit writes coordinates for benzene even if it doesn't have coordinates #33

Open j-wags opened 3 years ago

j-wags commented 3 years ago

May be a toolkit problem -- Josh was able to write a benzene structure without running generate_conformers, which results in us putting a really bad benzene structure through the workflow.