Represent a common mixture’s composition, and an object used to hold the There is an object used to represent a chemical’s metadata, an object used to White space, ‘-’, and upper case letters are removed in the search. Parameters IDs list or strĪ string or 1-element list containing the name which may represent a Having a string input which is a common mixture name in the database.Īn error will be raised if any of the chemicals cannot be found.
IDs_to_CASs ( IDs ) ¶įind the CAS numbers for multiple chemicals names at once. > search_chemical ( 'water' ) > search_chemical ( 'InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3' ) > search_chemical ( 'CCCCCCCCCC' ) > search_chemical ( 'InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N' ) > search_chemical ( 'pubchem=702' ) > search_chemical ( 'O' ) # only elements can be specified by symbol chemicals.identifiers. The PubChemĭatabase includes a wide variety of other synonyms, but these may not be Queries, Returns chemical_metadata ChemicalMetadataĪ class containing attributes which describe the chemical’s metadata,Īn exception is raised if the name cannot be identified. Whether or not to cache the search for faster lookup in subsequent Not immediately found, cache bool, optional Whether to load new chemical databanks during the search if a hit is One of the name formats described above autoload bool, optional If the input is an ID representing an element, the following additional ‘C’ will return Carbon as it is an element whereas the SMILESĬAS number (obsolete numbers may point to the current number) SMILES (prefix with ‘SMILES=’ to ensure smiles parsing ex. InChI name, prefixed by ‘InChI=1S/’ or ‘InChI=1/’ Name, in IUPAC form or common form or a synonym registered in PubChem String being any of the following types of chemical identifiers: Looks up metadata about a chemical by searching and testing for the input search_chemical ( ID, autoload = False, cache = True ) ¶
0 kommentar(er)
