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]

Radius of gyration for each conformer (A).

sasa `property`

sasa: list[float]

Solvent accessible surface area for each conformer (A^2).

polar_sasa `property`

polar_sasa: list[float]

Polar solvent accessible surface area for each conformer (A^2).

get_energies

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

Get conformer energies.

Parameters:

Name	Type	Description	Default
`relative`	`bool`	If True, 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]`	List of Molecule objects. .. 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`	If the index is out of range.
`ValueError`	If the 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,
    multistage_opt_settings: MultiStageOptSettings | None = None,
    conformer_clustering_settings: ConformerClusteringSettings
    | None = None,
    initial_conformers: list[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

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`
`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.	`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`	`list[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`	Folder object to store the workflow in.	`None`
`max_credits`	`int \| None`	Maximum number of credits to use for the workflow.	`None`
`webhook_url`	`str \| None`	URL that Rowan will POST to when the workflow completes.	`None`
`is_draft`	`bool`	If True, submit the workflow as a draft without starting execution.	`False`

Returns:

Type	Description
`Workflow`	Workflow object representing the submitted workflow.

Raises:

Type	Description
`requests.HTTPError`	if the request to the API fails.

Conformer Search