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kate-fie / syndirella

Generates and scores synthetically practical elaborations from fragment screens
https://syndirella.readthedocs.io/en/latest/
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Edge cases for base compound placement #15

Closed kate-fie closed 4 months ago

kate-fie commented 7 months ago

There are cases where the base compound is not included as a successful placement. This could be due to:

  1. It does not have a successful energy minimization.
  2. It does not have a negative ΔΔG value.

I need to add the functionality of adding the original conformation of the base compound (as determined by other method) to the success directory.