Make example and write more extensive tests for clustering

MobleyLab / chemper

Repository for Chemical Perception Sampling Tools

MIT License

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Make example and write more extensive tests for clustering #52

Closed bannanc closed 5 years ago

bannanc commented 5 years ago

In PR #51 I added basic functions for clustering fragments based on data. Here are some things I would like to address in conjunction with these new patterns:

I would like to make sure we have some more extensive tests, maybe using more dimensions in the data.
I need to make a new example that shows how you can use this code. I think this will be easiest with access to OpenEye or RDKit so I need to sort out testing notebooks in specific environments.

bannanc commented 5 years ago

OK, for that matter, add clustering back in...

The clusters branch has the basic functions for clustering, but should also include a few more tests and a thorough example before that PR is reopened.

bannanc commented 5 years ago

At this point in time, I think this outside the scope of this code base so I'm going to close this issue