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Release 0.5.2

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@brianjimenez brianjimenez released this 05 Oct 11:34
· 108 commits to master since this release

Full restraints support in both receptor and ligand has been implemented

  • Restraints are specified as residues using the original numeration from the PDB input structures.
  • Total number of swarms is filtered on the distance to residues in the receptor surface.
  • During the simulation, the energy is biased depending on the percentage of restraints satisfied.
  • The script lgd_filter_restraints.py is intended for filtering out structures predicted which don't satisfy the input restraints.