Merge pull request #83 from xiaoruiDong/fix_doc

Fix doc: fix reaction/rdkitmol usage on the index page
xiaoruiDong · Feb 2, 2024 · c0c7242 · c0c7242
2 parents efffe5a + 8f91ab6
commit c0c7242
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diff --git a/docs/source/index.rst b/docs/source/index.rst
@@ -37,8 +37,8 @@ To start with, simply try:
 .. code-block:: python
 
     from rdmc import RDKitMol, Reaction
-    mol = RDKitMol('CCO')
-    rxn = Reaction('CCO>>CC(=O)O')
+    mol = RDKitMol.FromSmiles('CCO')
+    rxn = Reaction.from_reaction_smiles('CCO>>CC(=O)O')
 
 And see what the ``mol`` and ``rxn`` are capable of! The full lists of APIs of :obj:`RDKitMol <rdmc.mol.RDKitMol>` and :obj:`Reaction <rdmc.reaction.Reaction>` are provided in this documentation.
 

diff --git a/test/external/logparser/test_irc.py b/test/external/logparser/test_irc.py
@@ -3,10 +3,11 @@
 
 data_path = repo_dir / 'test' / 'data'
 
+
 def test_fail_irc_with_correction_steps():
     log_file = data_path / 'gaussian_irc_with_correction_failed.log'
     log = GaussianLog(log_file)
     assert not log.success
-    # See if energy values can be correctedly loaded
+    # See if energy values can be correctly loaded
     assert log.get_scf_energies(converged=True).shape[0] == 7
     assert log.get_scf_energies(converged=False).shape[0] == 35