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MobleyLab / chemper

Repository for Chemical Perception Sampling Tools
MIT License
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Extend SMIRKSifier tests #49

Closed bannanc closed 5 years ago

bannanc commented 5 years ago

I was thinking about issue #36. And it made me think, what if someone passed the SMIRKSifier a different pattern than just bonds, angle, torsion, improper, non-bond? Right now I'm not sure it would handle it well because it uses openforcefields way of handling symmetry in those parameters. For example, a bond specified between atoms (1,2) and (2,1) would be treated as one parameter.

I will add some more tests to SMIRKSifier to check that it can handle clusters for all of those types and a "weird" type, maybe 5 atoms in a row or branching.

bannanc commented 5 years ago

Some of this is in PR #60, but it doesn't have any abnormal types suggested here.

bannanc commented 5 years ago

I think test_complex_typing is sufficient for this for now.