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Python API

PoseBusters class

The PoseBusters class collects the molecules to test, runs the modules, and reports the test results.

.. autoclass:: posebusters.PoseBusters
    :members:
    :undoc-members:

Modules

A PoseBusters module is a function that takes one or more of mol_pred, mol_true, and mol_cond as input and returns one or more test results as a dictionary.

Inputs
  • Must take one of mol_pred, mol_true, and mol_cond provided as RDKit molecules.
  • Other inputs are parameters for which default values must be specified.
Outputs
  • The output must be a dictionary with at least the results entry.
  • The results entry contains a dictionary with keys corresponding to the test names and the test outcomes.
  • Other output entries to contain further results e.g. lengths and bound for all bonds in ligand.

Distance Geometry

.. autofunction:: posebusters.modules.distance_geometry.check_geometry

Energy Ratio

.. autofunction:: posebusters.modules.energy_ratio.check_energy_ratio

Flatness

.. autofunction:: posebusters.modules.flatness.check_flatness

Identity

.. autofunction:: posebusters.modules.identity.check_identity

Intermolecular Distance

.. autofunction:: posebusters.modules.intermolecular_distance.check_intermolecular_distance

Loading

.. autofunction:: posebusters.modules.loading.check_loading

RMSD

.. autofunction:: posebusters.modules.rmsd.check_rmsd

Volume Overlap

.. autofunction:: posebusters.modules.volume_overlap.check_volume_overlap