primaryodors / primarydock

PrimaryOdors.org molecular docker.
Other
6 stars 4 forks source link

Small performance opportunity in new Conjugation class. #395

Open primaryodors opened 10 months ago

primaryodors commented 10 months ago
          Would be good to get this working.

_Originally posted by @primaryodors in https://github.com/primaryodors/primarydock/pull/388#discussion_r1405332732_

The algorithm finds the two mutually closest atoms, saving the result in case the same call is made afterward from the opposite direction. However, the returned atom from the second call is always incorrect, which is why the feature was commented. As a result, the algorithm is run twice by the code that calls this function, when once should be sufficient.