OEProteinConstraintTypeΒΆ

Constants in this namespace are used by the OEProteinConstraint class to specify the type of ligand atom that is allowed to satisfy a protein docking constraint.

Chelator

A chelating heavy atom on the ligand must interact with the protein metal constraint atom to satisfy the constraint.

Acceptor

A hydrogen bond acceptor on the ligand must interact with the protein donor to satisfy the constraint.

Donor

A hydrogen bond donor on the ligand must interact with the protein acceptor to satisfy the constraint.

Contact

A heavy atom on the ligand must contact the protein constraint atom to satisfy the constraint.

Lipophilic

A non-polar heavy atom on the ligand must contact the protein

Unknown

Unknown constraint type. Most likely this receptor was written by a future version of this toolkit or FRED.