diff --git a/docs/source/index.rst b/docs/source/index.rst index 736fe3df..55345635 100644 --- 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 ` and :obj:`Reaction ` are provided in this documentation. diff --git a/test/external/logparser/test_irc.py b/test/external/logparser/test_irc.py index cdef9053..84546989 100644 --- 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