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Move similarity searches heavy lifting to C++

see this errant line in similarity_measures.py. The second except is unreachable.

Let user set the filename in the config for outputting min max similarity molecules

K-Means with cluster choice and silhouette scores

PCA transformation for clustering and visualization

In the Outlier Detection task, plot the data-set in a 2D representation and highlight the outlier for visual verification.

The list of options in the dropdowns for the UI is currently hardcoded. It should instead be pulling from the main molSim classes using the getters for the currently supported fingerprint/descriptor.

Add a quick sampler to randomly subsample data

Including the plot_settings sub-task under the visualize_dataset task no longer causes the similarity PDF to be plotted. This can be reproduced by running the provided example file molSim/config.yaml as described in the README.

Negative L-0 norm similarity metric is not working with Morgan Fingerprints

See blogpost: http://rdkit.blogspot.com/2016/03/explaining-morgan-similarity.html

Isolation Forest implementation

Graphical User Interface to select options and populate configuration files

All similarity measures are not symmetric.