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durrantlab / wisp

WISP is a trajectory analysis tool that calculates and visualizes allosteric pathways.
https://durrantlab.github.io/wisp/
Academic Free License v3.0
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1 scripts running for too long #3

Closed aalexmmaldonado closed 3 months ago

aalexmmaldonado commented 3 months ago

Combinatorial explosions

Previously, WISP did not check for combinatorial explosions before proceeding or communicating with the user about a potential issue. This behavior caused the perception that the code was not working correctly when, in actuality, the combinatorics were too large.

This PR closes #1 by estimating the number of paths and terminating the job if it exceeds some maximum. The user can increase this limit if they desire.

Missing chains

In the PDB file provided by #1, there are multiple proteins, but no chains are specified. We fixed the ability to increment the chain ID based on encountering a TER.

codecov-commenter commented 3 months ago

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