Release 1.3.0 #15
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Release 1.3.0 #15
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Codecov ReportAttention:
❗ Your organization needs to install the Codecov GitHub app to enable full functionality. Additional details and impacted files@@ Coverage Diff @@
## main #15 +/- ##
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+ Coverage 65.11% 68.79% +3.67%
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Files 19 21 +2
Lines 1918 2416 +498
Branches 333 427 +94
==========================================
+ Hits 1249 1662 +413
- Misses 616 680 +64
- Partials 53 74 +21 ☔ View full report in Codecov by Sentry. |
CKannas
approved these changes
Jan 11, 2024
rxnutils/chem/utils.py
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| @@ -336,14 +337,15 @@ def has_atom_mapping( | |||
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| def remove_atom_mapping( | |||
| smiles: str, is_smarts: bool = False, sanitize: bool = True | |||
| smiles: str, is_smarts: bool = False, sanitize: bool = True, canonical=True | |||
There was a problem hiding this comment.
We forgot the type hint.
Suggested change
| smiles: str, is_smarts: bool = False, sanitize: bool = True, canonical=True | |
| smiles: str, is_smarts: bool = False, sanitize: bool = True, canonical: bool = True |
rxnutils/chem/utils.py
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| @@ -540,3 +583,73 @@ def split_smiles_from_reaction(smiles: str) -> List[str]: | |||
| else: | |||
| components.append(smiles[block_start:pos]) | |||
| return components | |||
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| def reaction_centres(rxn) -> Tuple[List[int], ...]: | |||
There was a problem hiding this comment.
Missing type hint for rxn.
Suggested change
| def reaction_centres(rxn) -> Tuple[List[int], ...]: | |
| def reaction_centres(rxn: AllChem.ChemicalReaction) -> Tuple[List[int], ...]: |
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