psiresp.orientation.Orientation

pydantic model psiresp.orientation.Orientation[source]

Class to manage one orientation of a conformer. This should not usually be created or interacted with by a user. Instead, users are expected to work primarily with psiresp.molecule.Molecule or psiresp.job.Job.

Fields
Validators
  • _convert_array » esp

field esp: Optional[numpy.ndarray] = None
Validated by
  • _convert_array

field grid: Optional[numpy.ndarray] = None
Validated by
  • _convert_array

field qc_wavefunction: Optional[psiresp.qcutils.QCWaveFunction] = None
field qcmol: qcel.models.Molecule [Required]
field weight: Optional[float] = 1

How much to weight this orientation in the ESP surface constraints

compute_esp()[source]
compute_esp_from_record(record)[source]
compute_grid(grid_options=GridOptions(grid_rmin=0, grid_rmax=- 1, use_radii='msk', vdw_radii={}, vdw_scale_factors=[1.4, 1.6, 1.8, 2.0], vdw_point_density=1.0))[source]
Parameters

grid_options (psiresp.grid.GridOptions) –

construct_constraint_matrix()[source]
generate_atom_combinations(n_combinations=None)
get_boltzmann_weight(temperature=298.15)[source]
Parameters

temperature (float) –

get_hash()
get_smarts_matches(smiles)
get_weight(temperature=298.15)[source]
Parameters

temperature (float) –

get_weighted_matrix(temperature=298.15)[source]
Parameters

temperature (float) –

qcmol_with_coordinates(coordinates, units='angstrom')
to_smiles(mapped=True)
property constraint_matrix
property coordinates
property energy
property n_atoms
property rdmol