Coverage for chempropstereo/__init__.py: 100%

1"""Chemprop Stereochemistry Extension. 

2 

3This module provides functionalities and features for handling stereochemistry 

4in molecular structures. It includes various featurizers for atoms and bonds, 

5as well as utilities for describing and tagging stereochemical elements in 

6molecules. 

7 

8Key Features: 

9- Atom and bond featurizers that incorporate stereochemical information. 

10- Functions for describing stereobonds and stereocenters. 

11- Utilities for tagging cis/trans stereochemistry and tetrahedral stereocenters. 

12 

13This extension is designed to enhance the capabilities of the Chemprop framework 

14by integrating stereochemical considerations into molecular representations. 

15""" 

16 

17from ._version import __version__ # noqa: F401 

18from .featurizers import ( 

19 AtomCIPFeaturizer, 

20 AtomStereoFeaturizer, 

21 BondStereoFeaturizer, 

22 MoleculeCIPFeaturizer, 

23 MoleculeStereoFeaturizer, 

24) 

25from .stereochemistry import ( 

26 BranchRank, 

27 ScanDirection, 

28 StemArrangement, 

29 VertexRank, 

30 describe_stereobond, 

31 describe_stereocenter, 

32 get_cip_code, 

33 tag_cis_trans_stereobonds, 

34 tag_tetrahedral_stereocenters, 

35) 

36 

37__all__ = [ 

38 "AtomCIPFeaturizer", 

39 "AtomStereoFeaturizer", 

40 "BondStereoFeaturizer", 

41 "BranchRank", 

42 "ScanDirection", 

43 "StemArrangement", 

44 "VertexRank", 

45 "MoleculeCIPFeaturizer", 

46 "MoleculeStereoFeaturizer", 

47 "describe_stereobond", 

48 "describe_stereocenter", 

49 "get_cip_code", 

50 "tag_cis_trans_stereobonds", 

51 "tag_tetrahedral_stereocenters", 

52]