API documentation

ChemPrice principal class is PriceCollector.

chemprice.PriceCollector

class chemprice.PriceCollector[source]

A class for collecting and checking API credentials, as well as data collection and filtering.

setMolportUsername(username)[source]

Sets the Molport username.

Parameters: username – The Molport username to set.

setMolportPassword(password)[source]

Sets the Molport password.

Parameters: password – The Molport password to set.

setMolportApiKey(api_key)[source]

Sets the Molport api key.

Parameters: api_key – The Molport api key to set.

setChemSpaceApiKey(api_key)[source]

Sets the ChemSpace api key.

Parameters: api_key – The ChemSpace api key to set.

setMCuleApiKey(api_key)[source]

Sets the MCule api key.

Parameters: api_key – The MCule api key to set.

status()[source]: Displays the set status of various API keys.

check(Molport=True, ChemSpace=True, MCule=True)[source]

Checks the validity of API credentials.

Parameters

Molport – Whether to check Molport credentials.
ChemSpace – Whether to check ChemSpace credentials.
MCule – Whether to check MCule credentials.

Returns

A value indicating whether the checks were successful.

collect(smiles_list, progress_output=None)[source]

Collects data using API credentials.

Parameters

smiles_list – List of SMILES representations.
progress_output – Progress output (optional).

Returns

A DataFrame containing collected data.

selectBest(dataframe)[source]

Filters and selects the best data from a DataFrame.

Parameters: dataframe – The input DataFrame.
Returns: The filtered DataFrame.

Utils

utils.molport_collect_prices(instance, molecule_ids)[source]

Collects price data for molecules from Molport API.

Parameters

instance (PriceCollector) – The PriceCollector instance containing API credentials.
molecule_ids (pandas.DataFrame) – DataFrame containing molecule IDs and SMILES.

Returns

DataFrame containing collected price data.

Return type

pandas.DataFrame

utils.chemspace_collect_prices(instance, smiles_list)[source]

Collects price data for molecules from ChemSpace API.

Parameters

instance (PriceCollector) – The PriceCollector instance containing API credentials.
smiles_list (list) – list containing molecule SMILES.

Returns

DataFrame containing collected price data.

Return type

pandas.DataFrame

utils.mcule_collect_prices(instance, package_ids)[source]

Collects price data for molecules from MCule API.

Parameters

instance (PriceCollector) – The PriceCollector instance containing API credentials.
package_ids (list) – list containing molecule package IDs.

Returns

DataFrame containing collected price data.

Return type

pandas.DataFrame