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natedey / RINRUS

Residue Interaction Network ResidUe Selector
MIT License
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Two use cases need to be added to /bin/README.md #14

Closed natedey closed 7 months ago

natedey commented 2 years ago

Usage example 2 - generating a single or a few input files with distance-based ranking: TJ is working on this

Usage example 3 - generating a single or a few input files with arpeggio interaction-type ranking

Usage example 4 - generating a single or a few input files with manual ranking (from SAPT, ML, or from some scheme that doesn't yet interface with RINRUS automatically)

Usage example 5 - GENERATE ALL THE THINGS!!! Combinatorial model building from probe and arpeggio

natedey commented 1 year ago

example 2 & 3 are done, example 4 is described in issue #15 and instructions for example 5 still needs to be done.

natedey commented 7 months ago

Looks like @tsantaloci added example 4 but to the end of the README. example 5 is done. I'm going to build some models with Amelia using all of the procedures. I plan to improve some of the documentation during this process.