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MobleyLab / chemper

Repository for Chemical Perception Sampling Tools
MIT License
19 stars 10 forks source link

Create adapters and openeye implementation #1

Closed bannanc closed 6 years ago

bannanc commented 6 years ago

This is no where near ready to submit, but I wanted to open it before our meeting tomorrow (@dgasmith and @janash).

What I've started is writing adapters that have the functionality I want to be able to access on atoms/bonds/molecules regardless of which package I'm working with. I started with openeye because I could write most of it without doing much research. I'll do RDK next, but it will require a little more work since I'm not that familiar with that package.

codecov-io commented 6 years ago

Codecov Report

Merging #1 into master will increase coverage by 10.71%. The diff coverage is 85.71%.

bannanc commented 6 years ago

@janash and @dgasmith I think it works better to have PR be smaller/digestible, I thought I would see if you want to look at it before I merge it.

dgasmith commented 6 years ago

BTW codecov can be quite annoying. I usually use something like this to quiet it down.