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
orpsiresp.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_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) –
- generate_atom_combinations(n_combinations=None)
- get_hash()
- get_smarts_matches(smiles)
- qcmol_with_coordinates(coordinates, units='angstrom')
- to_smiles(mapped=True)
- property constraint_matrix
- property coordinates
- property energy
- property n_atoms
- property rdmol