primaryodors / primarydock

PrimaryOdors.org molecular docker.
Other
6 stars 3 forks source link

STCR parameter fix. #327

Closed primaryodors closed 11 months ago

primaryodors commented 11 months ago

Previous behavior was when a .config file included a STCR parameter, the PrimaryDock app did not always obey the no flexion rule for the specified residue(s).

This PR fixes that behavior so that residues immobilized with a STCR param will remain unflexed.

primaryodors commented 11 months ago

Unit tests passed.