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FragPELE 2.2.0
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@carlesperez94 carlesperez94 released this 03 Jul 13:48
· 146 commits to master since this release
2.2.0
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Learn about vigilant mode.

New features:

  • Parameters of the core atoms close to the fragment are modified along with growing steps, until getting the completely grown ligand.
  • Parameters of theta and phi angles are also modified (for fragment and core atoms).

Both changes allow us to reduce the amount of growing steps in order to speed up the simulation time, getting slightly less accurate results in complex systems (~20%) but with an increment up to 3 folds in speed, which is fundamental for screening large libraries.

Bugs solved:

  • Sequential growing failed due to messing up folder movement. Fixed on PR #47
  • Some bonds had NoneType Error because its distance was missing in the bond lengths dictionary. Fixed on PR #50
  • Other small bugs have been corrected

Others:

  • Argparse has been re-factorized and can be call via API.
  • Tests have been improved.
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