openforcefield / openff-benchmark

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

MIT License

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Added try-excepts to all uses of rdMolAlign.GetBestRMS in analysis #100

Closed dotsdl closed 2 years ago

dotsdl commented 2 years ago

Description

Added try-excepts to all uses of rdMolAlign.GetBestRMS in analysis. If exception raised, will print specs being compared, and which conformer is used for comparison to its contextual reference.

Status

[x] Ready to go

dotsdl commented 2 years ago

For some of these try-excepts, the reference conformer id will not be the same as the comparison conformer id; we should modify the print statements to give precisely each conformer involved alongside its method.

codecov-commenter commented 2 years ago

Codecov Report

Merging #100 (95288c9) into season-1 (e273209) will decrease coverage by 0.30%. The diff coverage is 0.00%.

dotsdl commented 2 years ago

@ldamore please review and merge when satisfied!