fetch_property#
- biotite.database.pubchem.fetch_property(cids, name, throttle_threshold=0.5, return_throttle_status=False)[source]#
Download the given property for the given CID(s).
This function requires an internet connection.
- Parameters:
- cidsint or iterable object or int
A single compound ID (CID) or a list of CIDs to get the property for.
- namestr
The name of the desired property. Valid properties are given in the PubChem REST API documentation.
- throttle_thresholdfloat or None, optional
A value between 0 and 1. If the load of either the request time or count exceeds this value the execution is halted. See
ThrottleStatusfor more information. IfNoneis given, the execution is never halted.- return_throttle_statusfloat, optional
If set to true, the
ThrottleStatusof the final request is also returned.
- Returns:
- propertystr or list of str
The requested property for each given CID. If a single CID was given in cids, a single string is returned. If a list (or other iterable object) was given, a list of strings is returned.
- throttle_statusThrottleStatus
The
ThrottleStatusobtained from the server response. This can be used for custom request throttling, for example. Only returned, if return_throttle_status is set to true.
Examples
>>> butane_cids = np.array(search(FormulaQuery("C4H10"))) >>> # Filter natural isotopes... >>> n_iso = np.array(fetch_property(butane_cids, "IsotopeAtomCount"), dtype=int) >>> # ...and neutral compounds >>> charge = np.array(fetch_property(butane_cids, "Charge"), dtype=int) >>> butane_cids = butane_cids[(n_iso == 0) & (charge == 0)] >>> print(sorted(butane_cids.tolist())) [6360, 7843, 18402699, 19029854, 19048342, 157632982, 158271732, 158934736, 161295599, 161897780] >>> # Get the IUPAC names for each compound >>> iupac_names = fetch_property(butane_cids, "IUPACName") >>> # Compounds with multiple molecules use ';' as separator >>> print(iupac_names) ['butane', '2-methylpropane', 'methane;prop-1-ene', 'ethane;ethene', 'cyclopropane;methane', 'cyclobutane;molecular hydrogen', 'acetylene;methane', 'carbanide;propane', 'carbanylium;propane', 'methylcyclopropane;molecular hydrogen']
