Conformer Search

Conformer-search workflow - find low-energy molecular conformations.

ConformerSearchResult `dataclass`

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

Bases: WorkflowResult

Result from a conformer-search workflow.

num_conformers `property`

num_conformers: int

Number of conformers found.

conformer_uuids `property`

conformer_uuids: list[list[str | None]]

List of conformer UUIDs (nested for multistage optimization).

radii_of_gyration `property`

radii_of_gyration: list[float | None]

Radius of gyration for each conformer (A), None where it failed.

sasa `property`

sasa: list[float | None]

Solvent accessible surface area for each conformer (A^2), None where it failed.

polar_sasa `property`

polar_sasa: list[float | None]

Polar solvent accessible surface area for each conformer (A^2), None where it failed.

dipoles `property`

dipoles: list[float | None]

Dipole moment magnitude about the center of mass for each conformer (Debye).

None where the method reports no dipole.

ensemble_properties `property`

ensemble_properties: ConformerProperties | None

Ensemble properties weighted by boltzmann_weights.

Each property is averaged over the conformers that have it: SASA, polar SASA, Rg, the root-mean-square dipole (Debye), and per-atom Mulliken charges. When the run computed them, it also holds stick spectra with every conformer's lines, each intensity scaled by its conformer's population: excitation_energies (Hartree) with oscillator_strengths (UV-vis) and rotatory_strengths (ECD), and vibrational_frequencies (cm^-1) with ir_intensities (km/mol). Pass them to rowan.broaden_spectrum for the spectrum. Rotatory strengths are omitted when the conformers differ in stereochemistry, since mixing enantiomers cancels the ECD signal.

boltzmann_weights `property`

boltzmann_weights: list[float]

Population of each conformer at the weighting temperature (sum to 1.0).

From free energies when every conformer has frequencies, else from ground-state energies. Empty for workflows run before weights were reported.

weighting_temperature `property`

weighting_temperature: float

Temperature of boltzmann_weights and ensemble_properties (K).

get_energies

get_energies(relative: bool = False) -> list[float]

Get conformer energies.

Parameters:

Name	Type	Description	Default
`relative`	`bool`	return relative energies in kcal/mol (relative to the lowest energy conformer). If False (default), return absolute energies in Hartree	`False`

Returns:

Type	Description
`list[float]`	list of conformer energies ordered by energy (lowest first)

get_conformers

get_conformers(n: int | None = None) -> list[Molecule]

Fetch conformer molecules.

Parameters:

Name	Type	Description	Default
`n`	`int \| None`	number of conformers to fetch (default: all). Conformers are ordered by energy, so n=5 returns the 5 lowest-energy conformers	`None`

Returns:

Type	Description
`list[Molecule]`	molecules

Note

Makes one API call per conformer.

get_conformer

get_conformer(index: int, stage: int = -1) -> Calculation

Fetch a conformer's calculation data by index.

Note

Makes one API call per conformer on first access. Results are cached. Call clear_cache() to refresh.

Parameters:

Name	Type	Description	Default
`index`	`int`	conformer index (0-based)	required
`stage`	`int`	optimization stage (-1 for final stage)	`-1`

Returns:

Type	Description
`Calculation`	calculation object with molecule and energy data

Raises:

Type	Description
`IndexError`	index is out of range
`ValueError`	conformer UUID is None

submit_conformer_search_workflow

submit_conformer_search_workflow(initial_molecule: StructureInput | SMILES | None = None, conf_gen_settings: ConformerGenSettings | None = None, final_method: Method | str = 'aimnet2_wb97md3', solvent: SolventInput = None, transition_state: bool = False, frequencies: bool = False, weighting_temperature: float = 298.15, multistage_opt_settings: MultiStageOptSettings | None = None, conformer_clustering_settings: ConformerClusteringSettings | None = None, initial_conformers: Sequence[StructureInput] | None = None, name: str = 'Conformer Search Workflow', folder_uuid: str | None = None, folder: Folder | None = None, max_credits: int | None = None, webhook_url: str | None = None, is_draft: bool = False) -> Workflow[ConformerSearchResult]

Submits a conformer-search workflow to the API.

Runs in one of two modes:

Generate (default): build conformers from initial_molecule using conf_gen_settings, then optimize, deduplicate, and rank them.
Screen-only: pass initial_conformers (and leave conf_gen_settings as None) to skip generation and run only optimize / deduplicate / rank on conformers you already have. Useful when geometries come from another tool (RDKit, CREST, OMEGA), a crystal or MD ensemble, or a previous workflow, and you want consistent optimized energies and a deduplicated ranked ensemble.

Parameters:

Name	Type	Description	Default
`initial_molecule`	`StructureInput \| SMILES \| None`	molecule to perform the conformer search on (omit when using `initial_conformers`). A 3D structure for any generator; a SMILES string is also accepted when `conf_gen_settings` is `ETKDGSettings` or `OpenConfSettings` (which build geometry from topology)	`None`
`conf_gen_settings`	`ConformerGenSettings \| None`	conformer generation method and settings. Defaults to `OpenConfSettings()`. Available options (importable directly from `rowan`): `ETKDGSettings` -- RDKit ETKDG, fast, good for most small molecules (SMILES ok) `OpenConfSettings` -- OpenConf generator (SMILES ok) `iMTDGCSettings` -- CREST iMTD-GC metadynamics, more thorough (3D structure only) `MonteCarloMultipleMinimumSettings` -- MCMM conformer search (3D structure only)	`None`
`final_method`	`Method \| str`	method to use for the final optimization. Ignored if `multistage_opt_settings` is provided	`'aimnet2_wb97md3'`
`solvent`	`SolventInput`	solvent to use for the final optimization. Ignored if `multistage_opt_settings` is provided	`None`
`transition_state`	`bool`	whether to optimize the transition state. Ignored if `multistage_opt_settings` is provided	`False`
`frequencies`	`bool`	compute vibrational frequencies of each conformer at the optimization level, for the ensemble IR spectrum. Ignored if `multistage_opt_settings` is provided; set its `frequencies` instead	`False`
`weighting_temperature`	`float`	temperature for the conformer populations, in Kelvin. With frequencies, populations use free energies at this temperature	`298.15`
`multistage_opt_settings`	`MultiStageOptSettings \| None`	optimization stages and singlepoint settings for ranking conformers. When provided, takes precedence over `final_method` / `solvent` / `transition_state`. When omitted, an MSO is built from those three params. Constraints remain active during conformer generation, but are omitted from transition-state refinement stages	`None`
`conformer_clustering_settings`	`ConformerClusteringSettings \| None`	cluster the generated ensemble (ReSCoSS k-means on 3D-shape descriptors) and keep only representative conformers for downstream optimization. Not supported with `initial_conformers`	`None`
`initial_conformers`	`Sequence[StructureInput] \| None`	pre-generated 3D conformers to optimize, deduplicate, and rank directly, skipping conformer generation (screen-only mode). Requirements (all enforced): mutually exclusive with `initial_molecule` `conf_gen_settings` must be `None` every conformer must be a real 3D structure (no SMILES) every conformer must be the same molecule with identical atom ordering -- conformers are compared atom-by-atom during deduplication, so atom i must be the same atom in every conformer. Read them from one multi-conformer source (one RDKit mol, an SDF, an MD trajectory) rather than assembling them separately	`None`
`name`	`str`	name of the workflow	`'Conformer Search Workflow'`
`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[ConformerSearchResult]`	submitted workflow

Raises:

Type	Description
`HTTPStatusError`	request to the API fails

Conformer Search