openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
10 stars 2 forks source link

Squelch InChI warnings #29

Open j-wags opened 3 years ago

j-wags commented 3 years ago

Deep down in the codebase (openff-benchmark-->qcsubmit-->OpenFF toolkit-->RDKit-->InChI toolkit), we use InChI to compare molecules. This raises concerning-looking warnings [1] that probably don't affect our workflow, since the InChI representation doesn't affect the original molecule, and the reported actions are what we WANT InChI to be doing (eg, generating a standardized charge form of the molecule). It would be convenient to squelch the warnings so that users don't get concerned.

[1] eg

09:32:42] WARNING: Charges were rearranged
...
[09:32:57] WARNING: Omitted undefined stereo
...
[09:32:59] WARNING: Ambiguous stereo: bond(s)
...
[09:33:06] WARNING: Proton(s) added/removed