psiresp
stable
Contents:
Installation
Usage
Examples
RESP
Molecules
Charge constraints
Using PsiRESP on HPC
Contributing
API
Important classes
Pre-configured classes API
Options for customizing RESP
Base and utility classes
psiresp.base.Model
psiresp.moleculebase.BaseMolecule
psiresp.charge.MoleculeChargeConstraints
psiresp.constraint.ESPSurfaceConstraintMatrix
psiresp.constraint.SparseGlobalConstraintMatrix
psiresp.qcutils.QCWaveFunction
References
psiresp
»
API
»
psiresp.moleculebase.BaseMolecule
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psiresp.moleculebase.BaseMolecule
pydantic
model
psiresp.moleculebase.
BaseMolecule
[source]
Fields
qcmol
(qcelemental.models.molecule.Molecule)
field
qcmol
:
qcelemental.models.molecule.Molecule
[Required]
generate_atom_combinations
(
n_combinations
=
None
)
[source]
get_hash
(
)
get_smarts_matches
(
smiles
)
[source]
qcmol_with_coordinates
(
coordinates
,
units
=
'angstrom'
)
[source]
to_smiles
(
mapped
=
True
)
[source]
property
coordinates
property
n_atoms
property
rdmol
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v: stable
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