Hydrogen Bond Donor/Acceptor Strength

Hydrogen-bond donor/acceptor-strength workflow.

HydrogenBondAcceptorSite dataclass

HydrogenBondAcceptorSite(
    atom_idx: int,
    pkbhx: float,
    position: tuple[float, float, float],
    name: str | None = None,
)

Hydrogen-bond-acceptor site.

HydrogenBondDonorSite dataclass

HydrogenBondDonorSite(
    atom_idx: int,
    pk_alpha: float,
    position: tuple[float, float, float],
)

Hydrogen-bond-donor site.

HydrogenBondDonorAcceptorStrengthResult dataclass

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

Bases: WorkflowResult

Result from a hydrogen-bond donor/acceptor-strength workflow.

acceptor_sites property

acceptor_sites: list[HydrogenBondAcceptorSite]

Hydrogen bond acceptor sites with pKBHX values.

donor_sites property

donor_sites: list[HydrogenBondDonorSite]

Hydrogen bond donor sites with pK_alpha values.

molecular_pkbhx property

molecular_pkbhx: float | None

Overall molecular HBA strength as log10(sum of 10^pkbhx) for sites with pkbhx > -1.

molecular_pk_alpha property

molecular_pk_alpha: float | None

Overall molecular HBD strength as log10(sum of 10^pk_alpha) (pk_alpha > -1).

submit_hydrogen_bond_donor_acceptor_strength_workflow

submit_hydrogen_bond_donor_acceptor_strength_workflow(
    initial_molecule: StructureInput,
    do_csearch: bool = True,
    do_optimization: bool = True,
    name: str = "Hydrogen-Bond Acceptor/Donor Strength",
    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 hydrogen-bond donor/acceptor-strength workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	StructureInput	Molecule to calculate HBA/HBD strength for.	required
do_csearch	bool	Whether to perform a conformational search. Requires do_optimization.	True
do_optimization	bool	Whether to perform an optimization.	True
name	str	Name of the workflow.	'Hydrogen-Bond Acceptor/Donor Strength'
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.