Coverage for backend/ahuora-compounds/ahuora_compounds/CompoundDB.py: 67%

1from ahuora_compounds import deprecated 

2from ahuora_compounds.CompoundRegistry import CompoundRegistry 

3from ahuora_compounds.packages.chemsep import ChemsepCompound, ChemsepCompoundData 

4from ahuora_compounds.RegistrySearch import RegistrySearch 

5from ahuora_compounds.packages import load_packages # Load all the packages to populate the registry  

6 

7 

8__author__ = "Mahaki Leach" 

9 

10# Build the registry by running each package's registration function 

11_registry = CompoundRegistry() 

12 

13load_packages(_registry) 

14 

15# Public read-only view of the registry 

16db = RegistrySearch(_registry) 

17 

18@deprecated("get_compound") 

19def get_compound(name: str) -> ChemsepCompound | None: 

20 """ 

21 Get a compound by its name. 

22  

23 Args: 

24 name (str): Name of the compound to retrieve. 

25  

26 Returns: 

27 compound (dict): the compound chem-sep source data if found, otherwise None. 

28 """ 

29 return ChemsepCompoundData.get(name, None) 

30 

31def get_compounds(names: list[str]) -> list[ChemsepCompound]: 

32 """ 

33 Get a list of all compounds in the registry. 

34 

35 Returns: 

36 list: List of all compounds. 

37 """ 

38 compounds = [get_compound(name) for name in names] 

39 if any(compound is None for compound in compounds): 

40 missing_compounds = [name for name, compound in zip(names, compounds) if compound is None] 

41 raise ValueError(f"Compounds not found: {', '.join(missing_compounds)}") 

42 return compounds 

43 

44 

45@deprecated("get_compound_names") 

46def get_compound_names() -> list: 

47 """ 

48 Returns a list of all compound names. 

49 

50 Returns: 

51 list: List of compound names. 

52 """ 

53 return db.get_compound_names() 

54 

55 

56@deprecated("search_compounds") 

57def search_compounds(query: str) -> list: 

58 """ 

59 Searches for compounds based on the query. 

60 

61 Args: 

62 query (str): The search query. 

63 

64 Returns: 

65 list: List of compound names that match the query. 

66 """ 

67 return db.search_compounds(query) 

68 

69# Restricting what can be imported from this module 

70__all__ = ["db", "get_compound", "get_compound_names", "search_compounds"]