iPython Notebook issue
I’ve just been made aware of an issue with one of the Calculated properties iPython Notebook.
The latest update to Pandas
the respective piece of the pandas API got restructured for 0.18.1 and that the “format" module got moved from pandas.core to pandas.formats:
The consequence is that PandasTools now raises an error on attempting to import molecules into a data frame.
from rdkit.Chem import PandasTools
df = PandasTools.LoadSDF("demo.sdf")
AttributeError Traceback (most recent call last)
/Users/philopon/mysrc/python/mordred/.direnv/python-3.5.1/lib/python3.5/site-packages/IPython/core/formatters.py in __call__(self, obj)
341 method = _safe_get_formatter_method(obj, self.print_method)
342 if method is not None:
--> 343 return method()
344 return None
345 else:
/Users/philopon/mysrc/python/mordred/.direnv/python-3.5.1/lib/python3.5/site-packages/pandas/core/frame.py in _repr_html_(self)
566
567 return self.to_html(max_rows=max_rows, max_cols=max_cols,
--> 568 show_dimensions=show_dimensions, notebook=True)
569 else:
570 return None
/usr/local/Cellar/rdkit-python/2016.03.1/lib/python3.5/site-packages/rdkit/Chem/PandasTools.py in patchPandasHTMLrepr(self, **kwargs)
129 Patched default escaping of HTML control characters to allow molecule image rendering dataframes
130 '''
--> 131 formatter = pd.core.format.DataFrameFormatter(self,buf=None,columns=None,col_space=None,colSpace=None,header=True,index=True,
132 na_rep='NaN',formatters=None,float_format=None,sparsify=None,index_names=True,
133 justify = None, force_unicode=None,bold_rows=True,classes=None,escape=False)
AttributeError: module 'pandas.core' has no attribute 'format'
At the moment the only solution is to make sure you are using Pandas version 0.18.0
pip uninstall pandas
pip install pandas==0.18.0
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