MobleyLab / chemper

Repository for Chemical Perception Sampling Tools

MIT License

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[WIP] makes protein SMIRNOFF #72

Closed bannanc closed 5 years ago

bannanc commented 5 years ago

This PR will be open as a way to show my progress while I attempt to use chemper to convert ff14SB to the SMIRNOFF format.

For now, there is just a README with my plan, under examples/typing_proteins

codecov[bot] commented 5 years ago

Codecov Report

Merging #72 into master will decrease coverage by 0.05%. The diff coverage is n/a.

bannanc commented 5 years ago

This pull request introduces 2 alerts when merging 6f3c88988f240c86a421ce9f65f3b61023abe1b1 into 7fe5ce3dca600da83d17cfc7d40f696738b5d92f - view on LGTM.com

new alerts:

2 for Unused local variable

Comment posted by LGTM.com

bannanc commented 5 years ago

This pull request introduces 2 alerts when merging 9f1105c38a6b0753a49edf5b1f323e08660c2a8f into 7fe5ce3dca600da83d17cfc7d40f696738b5d92f - view on LGTM.com

new alerts:

2 for Unused local variable

Comment posted by LGTM.com

bannanc commented 5 years ago

This pull request introduces 2 alerts when merging ccdf45e17183c0a7274ca9eda463818c6b3e349c into 2728515f3cca09590154a1cc2f8286f081706f36 - view on LGTM.com

new alerts:

2 for Unused local variable

Comment posted by LGTM.com

bannanc commented 5 years ago

This pull request introduces 2 alerts when merging c0cb24bac84cef66aeb7ba6722d2520685c49cda into 2728515f3cca09590154a1cc2f8286f081706f36 - view on LGTM.com

new alerts:

2 for Unused local variable

Comment posted by LGTM.com

bannanc commented 5 years ago

This pull request introduces 2 alerts when merging d97a91c13354fb0221d4d1f6d8e3dd5d9d43b45f into 2728515f3cca09590154a1cc2f8286f081706f36 - view on LGTM.com

new alerts:

2 for Unused local variable

Comment posted by LGTM.com

bannanc commented 5 years ago

This pull request introduces 2 alerts when merging 4dac259aba5ed572f2085b8c5ad88d0e5eabcf3a into 06856dbdadb08c171c8c18d3b8fb0c5be7c676eb - view on LGTM.com

new alerts:

2 for Unused local variable

Comment posted by LGTM.com

bannanc commented 5 years ago

In discussion offline, what David and I realized is that this project of validating chemper with proteins doesn't really make sense to be in the main code base. Currently it requires and OpenEye and will always rely on OpenMM which won't be a dependency for all chemper uses. Therefore, I've made a new repository for making a smirnoff protein forcefield here called chemper_proteins and I will close this PR and delete this branch