Solvent-Dependent Conformers

The default final correction is "CPCMX". Pass final_correction="COSMO_RS" for the higher-cost COSMO-RS alternative.

Solvent-dependent conformers workflow - conformer search with multi-solvent scoring.

SolventDependentConformerProperties dataclass

SolventDependentConformerProperties(solvent_accessible_surface_area: float, polar_solvent_accessible_surface_area: float, radius_of_gyration: float)

Conformer ensemble properties for a single solvent.

Attributes:

Name	Type	Description
solvent_accessible_surface_area	float	average SASA (A^2)
polar_solvent_accessible_surface_area	float	average polar SASA for non-C/H atoms (A^2)
radius_of_gyration	float	radius of gyration (A)

SolventDependentConformer dataclass

SolventDependentConformer(calculation_uuid: str, free_energy_by_solvent: dict[Solvent, float], relative_free_energy_by_solvent: dict[Solvent, float], population_by_solvent: dict[Solvent, float], smiles: SMILES | None = None)

A single conformer scored across multiple solvents.

Attributes:

Name	Type	Description
calculation_uuid	str	UUID of the underlying calculation
free_energy_by_solvent	dict[Solvent, float]	absolute free energy per solvent (Hartree)
relative_free_energy_by_solvent	dict[Solvent, float]	free energy relative to lowest conformer per solvent (kcal/mol)
population_by_solvent	dict[Solvent, float]	Boltzmann population per solvent (0-1)
smiles	SMILES | None	canonical SMILES identifying the conformer's tautomer

SolventDependentConformersResult dataclass

SolventDependentConformersResult(workflow_data: dict[str, Any], workflow_type: str, workflow_uuid: str, complete: bool = True)

Bases: WorkflowResult

Result from a solvent-dependent conformers workflow.

num_conformers property

num_conformers: int

Number of conformers found.

solvents property

solvents: list[Solvent]

Solvents used for scoring.

conformers property

conformers: list[SolventDependentConformer]

Conformers with per-solvent energies and populations.

per_solvent_properties property

per_solvent_properties: dict[Solvent, SolventDependentConformerProperties]

Aggregate ensemble properties per solvent (SASA, polar SASA, radius of gyration).

relative_free_energy_by_solvent property

relative_free_energy_by_solvent: dict[Solvent, float]

Relative transfer free energy by solvent (kcal/mol).

submit_solvent_dependent_conformers_workflow

submit_solvent_dependent_conformers_workflow(initial_molecule: StructureInput, solvents: list[Solvent] | None = None, conf_gen_settings: ConformerGenSettingsUnion | None = None, final_correction: Literal['COSMO_RS', 'CPCMX'] | None = None, enumerate_tautomers: bool = False, name: str = 'Solvent-Dependent Conformers', folder_uuid: str | None = None, folder: Folder | None = None, max_credits: int | None = None, webhook_url: str | None = None, is_draft: bool = False) -> Workflow[SolventDependentConformersResult]

Submits a solvent-dependent conformers workflow to the API.

Generates conformers and scores them across multiple solvents using CPCM-X, enabling prediction of solvent-dependent conformer populations and transfer free energies. The input molecule must have 3D coordinates.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	molecule with 3D coordinates to perform the conformer search on	required
solvents	list[Solvent] | None	solvents to score conformers in (rowan.Solvent enum). Defaults to hexane, octanol, chloroform, DMSO, and water	None
conf_gen_settings	ConformerGenSettingsUnion | None	conformer generation settings. When omitted, inherits the stjames default for this workflow (currently OpenConf). Other options: rowan.ETKDGSettings, rowan.iMTDSettings, rowan.iMTDGCSettings. Set the energy window (and any other generator parameter) on this object; each type carries its own stjames default	None
final_correction	Literal['COSMO_RS', 'CPCMX'] | None	solvent method used for the final per-conformer corrections, COSMO_RS or CPCMX	None
enumerate_tautomers	bool	whether to enumerate and screen tautomers before generating conformers	False
name	str	name of the workflow	'Solvent-Dependent Conformers'
folder_uuid	str | None	UUID of the folder to place the workflow in	None
folder	Folder | None	destination folder	None
max_credits	int | None	maximum credits for the workflow	None
webhook_url	str | None	URL that Rowan will POST to when the workflow completes	None
is_draft	bool	save as a draft without starting execution	False

Returns:

Type	Description
Workflow[SolventDependentConformersResult]	submitted workflow

Raises:

Type	Description
ValueError	both folder and folder_uuid are provided
HTTPStatusError	request to the API fails