Refactor `kinmodel` set of scripts - Githubissues

openkinome / kinoml

Structure-informed machine learning for kinase modeling

https://openkinome.org/kinoml/

MIT License

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Refactor `kinmodel` set of scripts #2

Open jaimergp opened 5 years ago

jaimergp commented 5 years ago

Description

Start refactor of @pkiruba's kinmodel (first set of patches in this fork).

Todos

[ ] Refactor scripts into library pieces and assemble the actual script as part of workflows
- [ ] Structural alignment
- [ ] Sequence alignment
- [ ] Model building
- [ ] Structure minimization
[ ] Provide Rosetta alternatives using OpenMM and others.

Questions

[ ] Availability of in-house datasets. Can we redistribute them with the code?

Status

[ ] Ready to go