search

MobleyLab / chemper

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

Create a `mol_toolkit.py` file that acts as a factory #43

Closed bannanc closed 5 years ago

bannanc commented 5 years ago

Previously, the mol_toolkits directory called our default mol_toolkit instead I've written a file mol_toolkits.py that acts as a "factory". Creating factory methods has been my plan for a while, thanks to a suggestion from @dgasmith last spring. However, at the time I couldn't figure out how to handle the different imports.

This factory class is more flexible than the initial implementation. It will allow users to provide molecules from anywhere in any of the other modules without knowing internally we are working with our own data structures.

codecov[bot] commented 5 years ago

Codecov Report

Merging #43 into master will decrease coverage by 0.19%. The diff coverage is 88.65%.

bannanc commented 5 years ago

While this isn't ideal, I'm going to go ahead and merge this because the tests are passing and this was largely just a way to move code around, not anything new.