Coverage for backend/ahuora-compounds/ahuora_compounds/CompoundDB.py: 70%

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 packages_list 

6 

7 

8__author__ = "Mahaki Leach" 

9 

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

11_registry = CompoundRegistry() 

12 

13for _load in packages_list: 

14 _load(_registry) 

15 

16# Public read-only view of the registry 

17db = RegistrySearch(_registry) 

18 

19@deprecated("get_compound") 

20def get_compound(name: str) -> ChemsepCompound | None: 

21 """ 

22 Get a compound by its name. 

23  

24 Args: 

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

26  

27 Returns: 

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

29 """ 

30 return ChemsepCompoundData.get(name, None) 

31 

32def get_compounds(names: list[str]) -> list[ChemsepCompound]: 

33 """ 

34 Get a list of all compounds in the registry. 

35 

36 Returns: 

37 list: List of all compounds. 

38 """ 

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

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

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

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

43 return compounds 

44 

45 

46@deprecated("get_compound_names") 

47def get_compound_names() -> list: 

48 """ 

49 Returns a list of all compound names. 

50 

51 Returns: 

52 list: List of compound names. 

53 """ 

54 return db.get_compound_names() 

55 

56 

57@deprecated("search_compounds") 

58def search_compounds(query: str) -> list: 

59 """ 

60 Searches for compounds based on the query. 

61 

62 Args: 

63 query (str): The search query. 

64 

65 Returns: 

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

67 """ 

68 return db.search_compounds(query) 

69 

70# Restricting what can be imported from this module 

71__all__ = ["db", "get_compound", "get_compound_names", "search_compounds"]