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[HydrogenBondDonorAcceptorStrengthResult]

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	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[HydrogenBondDonorAcceptorStrengthResult]	submitted workflow

Raises:

Type	Description
HTTPStatusError	request to the API fails