Core API

Workflow Class and Functions

Workflow

Bases: BaseModel

A Rowan workflow.

Don’t instantiate this class directly. Instead use one of the submit workflow functions. Workflow data is not loaded by default to avoid unnecessary downloads that could impact performance. Call load_data() to fetch and attach the workflow data to this Workflow object.

Attributes:

Name	Type	Description
name	str	The name of the workflow.
uuid	str	The UUID of the workflow.
created_at	datetime	The date and time the workflow was created.
updated_at	datetime | None	The date and time the workflow was last updated.
started_at	datetime | None	The date and time the workflow computation was started.
completed_at	datetime | None	The date and time the workflow was completed.
status	Status	The status of the workflow.
parent_uuid	str	The UUID of the parent folder.
notes	str	Workflow notes.
starred	bool	Whether the workflow is starred.
public	bool	Whether the workflow is public.
workflow_type	str	The type of the workflow.
data	dict[str, Any]	The data of the workflow.
email_when_complete	bool	Whether the workflow should send an email when it is complete.
max_credits	int | None	The maximum number of credits to use for the workflow.
elapsed	float | None	The elapsed time of the workflow.
credits_charged	float	The number of credits charged for the workflow. ...

fetch_latest

fetch_latest(in_place=False)

Loads workflow data from the database and updates the current instance.

Parameters:

Name	Type	Description	Default
in_place	bool	Whether to update the current instance in-place.	False

Returns:

Type	Description
Self	The updated instance (self).

Raises:

Type	Description
HTTPError	If the API request fails.

update

update(
    name=None,
    parent_uuid=None,
    notes=None,
    starred=None,
    email_when_complete=None,
    public=None,
    in_place=False,
)

Updates a workflow in the API with new data.

Parameters:

Name	Type	Description	Default
name	str | None	The new name of the workflow.	None
parent_uuid	str | None	The UUID of the parent folder.	None
notes	str | None	A description of the workflow.	None
starred	bool | None	Whether the workflow is starred.	None
email_when_complete	bool | None	Whether the workflow should send an email when it is complete.	None
public	bool | None	Whether the workflow is public.	None

Raises:

Type	Description
HTTPError	If the API request fails.

wait_for_result

wait_for_result(poll_interval=5)

Wait for the workflow to finish.

This method will block until the workflow has finished computing. It will periodically poll the API to check the status of the workflow.

Returns:

Type	Description
Self	The current instance, with the workflow data loaded.

get_status

get_status()

Gets the status of the workflow.

Returns:

Type	Description
Status	The status of the workflow, as an instance of stjames.Status.

is_finished

is_finished()

Check if the workflow is finished.

This method checks the current status of the workflow and determines if it has completed, failed, or been stopped.

Returns:

Type	Description
bool	True if the workflow status is COMPLETED_OK, FAILED, or STOPPED; False otherwise.

stop

stop()

Stops a workflow.

Raises:

Type	Description
HTTPError	If the API request fails.

delete

delete()

Deletes the workflow.

Raises:

Type	Description
HTTPError	If the API request fails.

delete_data

delete_data()

Deletes the workflow data from the API.

Raises:

Type	Description
HTTPError	If the API request fails.

submit_workflow

submit_workflow(
    workflow_type,
    workflow_data=None,
    initial_molecule=None,
    initial_smiles=None,
    name=None,
    folder_uuid=None,
    max_credits=None,
)

Submits a workflow to the API.

Parameters:

Name	Type	Description	Default
workflow_type	str	The type of workflow to submit.	required
workflow_data	dict[str, Any] | None	A dictionary containing the data required to run the workflow.	None
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol | None	A molecule object to use as the initial molecule in the workflow. At least one of a molecule or SMILES must be provided.	None
initial_smiles	str | None	A SMILES string to use as the initial molecule in the workflow. At least one of a molecule or SMILES must be provided.	None
name	str | None	A name to give to the workflow.	None
folder_uuid	str | None	The UUID of the folder to store the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

Type	Description
ValueError	If neither initial_smiles nor a valid initial_molecule is provided.
HTTPError	If the API request fails.

retrieve_workflow

retrieve_workflow(uuid)

Retrieves a workflow from the API.

Parameters:

Name	Type	Description	Default
uuid	str	The UUID of the workflow to retrieve.	required

Returns:

Type	Description
Workflow	A Workflow object representing the retrieved workflow.

Raises:

Type	Description
HTTPError	If the API request fails.

retrieve_calculation_molecules

retrieve_calculation_molecules(uuid)

Retrieves a list of molecules from a calculation.

Parameters:

Name	Type	Description	Default
uuid	str	The UUID of the calculation to retrieve molecules from.	required

Returns:

Type	Description
list[dict[str, Any]]	A list of dictionaries representing the molecules in the calculation.

Raises:

Type	Description
HTTPError	If the API request fails.

list_workflows

list_workflows(
    parent_uuid=None,
    name_contains=None,
    public=None,
    starred=None,
    status=None,
    workflow_type=None,
    page=0,
    size=10,
)

Lists workflows subject to the specified criteria.

Parameters:

Name	Type	Description	Default
parent_uuid	str | None	The UUID of the parent folder.	None
name_contains	str | None	Substring to search for in workflow names.	None
public	bool | None	Filter workflows by their public status.	None
starred	bool | None	Filter workflows by their starred status.	None
status	int | None	Filter workflows by their status.	None
workflow_type	str | None	Filter workflows by their type.	None
page	int	The page number to retrieve.	0
size	int	The number of items per page.	10

Returns:

Type	Description
list[Workflow]	A list of Workflow objects that match the search criteria.

Raises:

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

submit_basic_calculation_workflow

submit_basic_calculation_workflow(
    initial_molecule,
    method="uma_m_omol",
    tasks=None,
    mode="auto",
    engine="omol25",
    name="Basic Calculation Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submit a basic calculation workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to perform the calculation on.	required
method	Method | str	The method to use for the calculation. See list of available methods for options.	'uma_m_omol'
tasks	list[str] | None	A list of tasks to perform for the calculation.	None
mode	str	The mode to run the calculation in. See list of available modes for options.	'auto'
engine	str	The engine to use for the calculation. See list of available engines	'omol25'
name	str	The name of the workflow.	'Basic Calculation Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_conformer_search_workflow

submit_conformer_search_workflow(
    initial_molecule,
    conf_gen_mode="rapid",
    final_method="aimnet2_wb97md3",
    solvent=None,
    transistion_state=False,
    name="Conformer Search Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a conformer search workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to perform the conformer search on.	required
conf_gen_mode	str	The mode to use for conformer generation. See list of available modes for options.	'rapid'
final_method	Method | str	The method to use for the final optimization. See list of available methods for options.	'aimnet2_wb97md3'
solvent	str | None	The solvent to use for the final optimization. See the list of available solvents for valid values. Be aware that not all methods support solvents.	None
transistion_state	bool	Whether to optimize the transition state.	False
name	str	The name of the workflow.	'Conformer Search Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_solubility_workflow

submit_solubility_workflow(
    initial_smiles,
    solvents=None,
    temperatures=None,
    name="Solubility Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a solubility workflow to the API.

Parameters:

Name	Type	Description	Default
initial_smiles	str	The smiles of the molecule to calculate the solubility of.	required
solvents	list[str] | None	The list of solvents to use for the calculation.	None
temperatures	list[float] | None	The list of temperatures to use for the calculation.	None
name	str	The name of the workflow.	'Solubility Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_pka_workflow

submit_pka_workflow(
    initial_molecule,
    pka_range=(2, 12),
    deprotonate_elements=None,
    protonate_elements=None,
    mode="careful",
    name="pKa Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a pKa workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to calculate the pKa of.	required
pka_range	tuple[int, int]	The range of pKa values to calculate.	(2, 12)
deprotonate_elements	list[int] | None	The elements to deprotonate. Given by atomic number.	None
protonate_elements	list[int] | None	The elements to protonate. Given by atomic number.	None
mode	str	The mode to run the calculation in. See list of available modes for options.	'careful'
name	str	The name of the workflow.	'pKa Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_redox_potential_workflow

submit_redox_potential_workflow(
    initial_molecule,
    reduction=False,
    oxidization=True,
    mode="rapid",
    name="Redox Potential Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a redox potential workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to calculate the redox potential of.	required
reduction	bool	Whether to calculate the reduction potential.	False
oxidization	bool	Whether to calculate the oxidization potential.	True
mode	str	The mode to run the calculation in. See list of available modes for options.	'rapid'
name	str	The name of the workflow.	'Redox Potential Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_fukui_workflow

submit_fukui_workflow(
    initial_molecule,
    optimization_method="gfn2_xtb",
    fukui_method="gfn1_xtb",
    solvent_settings=None,
    name="Redox Potential Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a fukui workflow to the API.

:optimization_method: The method to use for the optimization. :fukui_method: The method to use for the fukui calculation. :solvent_settings: The solvent settings to use for the fukui calculation.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to calculate the fukui indices of.	required
name	str	The name of the workflow.	'Redox Potential Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_tautomer_search_workflow

submit_tautomer_search_workflow(
    initial_molecule,
    mode="careful",
    name="Tautomer Search Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a tautomer search workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to calculate the tautomers of.	required
mode	str	The mode to run the calculation in. See list of available modes for options.	'careful'
name	str	The name of the workflow.	'Tautomer Search Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_descriptors_workflow

submit_descriptors_workflow(
    initial_molecule, name="Descriptors Workflow", folder_uuid=None, max_credits=None
)

Submits a descriptors workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule to calculate the descriptors of.	required
name	str	The name of the workflow.	'Descriptors Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_scan_workflow

submit_scan_workflow(
    initial_molecule,
    scan_settings=None,
    calculation_engine="omol25",
    calculation_method="uma_m_omol",
    wavefront_propagation=True,
    name="Scan Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a scan workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol	The molecule used in the scan.	required
scan_settings	ScanSettings | dict[str, Any] | None	The scan settings.	None
calculation_engine	str	The engine to use for the calculation. See list of available engines	'omol25'
calculation_method	Method | str	The method to use for the calculation. See list of available methods for options.	'uma_m_omol'
wavefront_propagation	bool	Whether to use wavefront propagation in the scan.	True
name	str	The name of the workflow.	'Scan Workflow'
folder_uuid	str | None	The UUID of the folder to store the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_irc_workflow

submit_irc_workflow(
    initial_molecule=None,
    method="uma_m_omol",
    engine="omol25",
    preopt=True,
    step_size=0.05,
    max_irc_steps=30,
    name="IRC Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits an Intrinsic Reaction Coordinate (IRC) workflow to the API.

Parameters:

Name	Type	Description	Default
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol | None	The initial molecule to perform the IRC calculation on.	None
method	Method | str	The computational method to use for the IRC calculation. See list of available methods for options.	'uma_m_omol'
engine	str	The computational engine to use for the calculation. See list of available engines	'omol25'
preopt	bool	Whether to perform a pre-optimization of the molecule.	True
step_size	float	The step size to use for the IRC calculation.	0.05
max_irc_steps	int	The maximum number of IRC steps to perform.	30
name	str	The name of the workflow.	'IRC Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted IRC workflow.

Raises:

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

submit_protein_cofolding_workflow

submit_protein_cofolding_workflow(
    initial_protein_sequences,
    initial_smiles_list=None,
    ligand_binding_affinity_index=None,
    use_msa_server=True,
    use_potentials=False,
    name="Cofolding Workflow",
    model=stjames.CofoldingModel.BOLTZ_2.value,
    folder_uuid=None,
    max_credits=None,
)

Submits a protein cofolding workflow to the API.

Parameters:

Name	Type	Description	Default
initial_protein_sequences	list[str]	The sequences of the proteins to be cofolded.	required
initial_smiles_list	list[str] | None	A list of SMILES strings for the ligands to be cofolded with.	None
ligand_binding_affinity_index	int | None	The index of the ligand for which to compute the binding affinity.	None
use_msa_server	bool	Whether to use the MSA server for the computation.	True
use_potentials	bool	Whether to use potentials for the computation.	False
name	str	The name of the workflow.	'Cofolding Workflow'
model	str	The model to use for the computation.	value
folder_uuid	str | None	The UUID of the folder to store the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted workflow.

Raises:

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

submit_docking_workflow

submit_docking_workflow(
    protein,
    pocket,
    initial_molecule=None,
    do_csearch=True,
    do_optimization=True,
    name="Docking Workflow",
    folder_uuid=None,
    max_credits=None,
)

Submits a Docking workflow to the API.

Parameters:

Name	Type	Description	Default
protein	str | Protein	The protein to dock. Can be fed as a uuid or a Protein object.	required
initial_molecule	dict[str, Any] | StJamesMolecule | RdkitMol | None	The initial molecule to be docked	None
do_csearch	bool	Whether to perform a conformational search on the ligand.	True
do_optimization	bool	Whether to perform an optimization on the ligand.	True
name	str	The name of the workflow.	'Docking Workflow'
folder_uuid	str | None	The UUID of the folder to place the workflow in.	None
max_credits	int | None	The maximum number of credits to use for the workflow.	None

Returns:

Type	Description
Workflow	A Workflow object representing the submitted IRC workflow.

Raises:

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

Folder Class and Functions

Folder

Bases: BaseModel

A class representing a folder in the Rowan API.

Attributes:

Name	Type	Description
uuid	str	The UUID of the folder.
name	str | None	The name of the folder.
parent_uuid	str | None	The UUID of the parent folder.
notes	str	Folder notes.
starred	bool	Whether the folder is starred.
public	bool	Whether the folder is public.
created_at	datetime | None	The date and time the folder was created.

fetch_latest

fetch_latest(in_place=False)

Fetch the latest folder data from the API.

This method refreshes the folder object with the latest data from the API.

Parameters:

Name	Type	Description	Default
in_place	bool	Whether to update the current instance in-place.	False

Returns:

Type	Description
Self	The updated instance (self).

Raises:

Type	Description
HTTPError	If the API request fails.

update

update(name=None, parent_uuid=None, notes=None, starred=None, public=None)

Update a folder.

Parameters:

Name	Type	Description	Default
name	str | None	The new name of the folder.	None
parent_uuid	str | None	The UUID of the new parent folder.	None
notes	str | None	A description of the folder.	None
starred	bool | None	Whether the folder is starred.	None
public	bool | None	Whether the folder is public.	None

Returns:

Type	Description
Self	The updated folder object.

delete

delete()

Delete the folder and all its contents.

This is a destructive action, it will delete all the folders and workflows that are inside this folder.

Raises:

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

retrieve_folder

retrieve_folder(uuid)

Retrieves a folder from the API by UUID. Folder UUID can be found in the folder's URL.

Parameters:

Name	Type	Description	Default
uuid	str	The UUID of the folder to retrieve.	required

Returns:

Type	Description
Folder	A Folder object representing the retrieved folder.

Raises:

Type	Description
HTTPError	If the API request fails.

home_folder

home_folder()

Retrieves the home folder from the API.

Returns:

Type	Description
Folder	A Folder object representing the home folder.

Raises:

Type	Description
HTTPError	If the API request fails.

list_folders

list_folders(
    parent_uuid=None, name_contains=None, public=None, starred=None, page=0, size=10
)

Retrieve a list of folders based on the specified criteria.

Parameters:

Name	Type	Description	Default
parent_uuid	str | None	UUID of the parent folder to filter by.	None
name_contains	str | None	Substring to search for in folder names.	None
public	bool | None	Filter folders by their public status.	None
starred	bool | None	Filter folders by their starred status.	None
page	int	Pagination parameter to specify the page number.	0
size	int	Pagination parameter to specify the number of items per page.	10

Returns:

Type	Description
list[Folder]	A list of Folder objects that match the search criteria.

Raises:

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

create_folder

create_folder(name, parent_uuid=None, notes='', starred=False, public=False)

Create a new folder.

Parameters:

Name	Type	Description	Default
name	str	The name of the folder.	required
parent_uuid	str | None	The UUID of the parent folder.	None
notes	str	A description of the folder.	''
starred	bool	Whether the folder is starred.	False
public	bool	Whether the folder is public.	False

Returns:

Type	Description
Folder	The newly created folder.

User Class and Functions

Organization

Bases: BaseModel

A Rowan organization

Attributes:

Name	Type	Description
name	str	The name of the organization.
weekly_credits	float | None	The weekly credits of the organization.
credits	float | None	The credits of the organization.

OrganizationRole

Bases: BaseModel

A Rowan organization role

Attributes:

Name	Type	Description
name	str	The name of the organization role.

SubscriptionPlan

Bases: BaseModel

A Rowan subscription plan

Attributes:

Name	Type	Description
name	str	The name of the subscription plan.

IndividualSubscription

Bases: BaseModel

A Rowan individual subscription

Attributes:

Name	Type	Description
subscription_plan	SubscriptionPlan	The subscription plan of the individual subscription.

User

Bases: BaseModel

A Rowan user

Attributes:

Name	Type	Description
uuid	str	The UUID of the user.
username	str	The username of the user.
email	str	The email of the user.
firstname	str | None	The first name of the user.
lastname	str | None	The last name of the user.
weekly_credits	float | None	The weekly credits of the user.
credits	float | None	The credits of the user.
billing_name	str | None	The billing name of the user.
billing_address	str | None	The billing address of the user.
credit_balance_warning	float | None	The credit balance warning of the user.
organization	Organization | None	The organization of the user.
organization_role	OrganizationRole | None	The organization role of the user.
individual_subscription	IndividualSubscription | None	The individual subscription of the user.

credits_available_string

credits_available_string()

Returns a string showing available credits, including organization credits if applicable

Returns:

Type	Description
str	A string showing available credits

whoami

whoami()

Returns the current user

Protein Class and Functions

Protein

Bases: BaseModel

A Rowan protein.

Data is not loaded by default to avoid unnecessary downloads that could impact performance. Call load_data() to fetch and attach the protein data to this Protein object.

Attributes:

Name	Type	Description
uuid	str	The UUID of the protein
created_at	datetime | None	The creation date of the protein
used_in_workflow	bool | None	Whether the protein is used in a workflow
ancestor_uuid	str | None	The UUID of the ancestor protein
sanitized	int | None	Whether the protein is sanitized
name	str | None	The name of the protein
data	dict | None	The data of the protein
public	bool | None	Whether the protein is public

refresh

refresh(in_place=True)

Loads protein data

Returns:

Type	Description
Self	protein with loaded data

update

update(name=None, data=None, public=None, pocket=None)

Updates protein data

Parameters:

Name	Type	Description	Default
name	str | None	The new name of the protein	None
data	dict | None	The new data of the protein	None
public	bool | None	Whether the protein is public	None
pocket	list[list[float]] | None	The new pocket of the protein	None

Returns:

Type	Description
Self	The updated protein object

delete

delete()

Deletes a protein

Raises:

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

sanitize

sanitize()

Sanitizes a protein

Raises:

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

retrieve_protein

retrieve_protein(uuid)

Retrieves a protein from the API using its UUID.

Parameters:

Name	Type	Description	Default
uuid	str	The UUID of the protein to retrieve.	required

Returns:

Type	Description
Protein	A Protein object representing the retrieved protein.

Raises:

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

list_proteins

list_proteins(ancestor_uuid=None, name_contains=None, page=0, size=20)

List proteins

Parameters:

Name	Type	Description	Default
ancestor_uuid	str | None	The UUID of the ancestor protein to filter by	None
name_contains	str | None	Substring to search for in protein names	None
page	int	The page number to retrieve	0
size	int	The number of items per page	20

Returns:

Type	Description
list[Protein]	A list of Protein objects that match the search criteria

Raises:

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

upload_protein

upload_protein(name, file_path)

Uploads a protein from a PDB file to the API.

Parameters:

Name	Type	Description	Default
name	str	The name of the protein to create	required
file_path	Path	The path to the PDB file to upload	required

Returns:

Type	Description
Protein	A Protein object representing the uploaded protein

Raises:

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

create_protein_from_pdb_id

create_protein_from_pdb_id(name, code)

Creates a protein from a PDB ID.

Parameters:

Name	Type	Description	Default
name	str	The name of the protein to create	required
code	str	The PDB ID of the protein to create	required

Returns:

Type	Description
Protein	A Protein object representing the created protein

Raises:

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

Utilities

get_api_key

get_api_key()

Get the API key from the environment variable ROWAN_API_KEY or the module-level attribute rowan.api_key.

If neither of these are set, raise a ValueError with a helpful message.

Returns:

Type	Description
str	The API key.

smiles_to_stjames

smiles_to_stjames(smiles)

Convert a SMILES string to a stjames.Molecule object.

Parameters:

Name	Type	Description	Default
smiles	str	A string representing the SMILES notation of the molecule.	required

Returns:

Type	Description
Molecule	A stjames.Molecule object created from the given SMILES string.

api_client

api_client()

Wraps httpx.Client with Rowan-specific kwargs.