Macs in Chemistry

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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/ 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/ in _repr_html_(self)
    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/ 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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