Mpvenkatesh/az

[mpvenkatesh]

The features previously implemented in the az repo have been incorporated into this cheminformatics repo. These include:

• Being able to change the fingerprint length and radius through the UI
• Generating a plot of the generated compounds
• Naming the generated analogues better
• A new way of generation that learns a direction to move in latent space by using a lasso regression to the specified property in the specified cluster, and then taking the specified number of steps in that direction from a specified number of compounds in the cluster.
• Using a neural network with the specified architecture and activation functions to predict the specified property on a testing cluster after fitting to the training cluster
• Performing similarity search on the GPU (and comparing it to the Tanimoto distances obtained by doing the same on the CPU through RDKit to show they are the same)

[mpvenkatesh]

@rilango , I believe my branch is ready for the merge with dev. Please let me know if you have any suggestions or comments.