Ideas on tests | Test data files and configuration AD will open 4 issues with what he noted. JW – The goal of our tests is to “do the right thing” with druglike small molecules as it pertains to leveraging OpenEye and RDKit, and have a record of where there are problems. A lot of the confusion is that “druglike small molecules” and “do the right thing” are poorly defined, and previously nobody in OpenFF had enough experience to define those terms. So I’m hoping that this work can help us figure that out and make the tests more sensible. AD will look into tests that load the same molecule sets using either toolkit, and where they lead to differences.
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