Mass spec random forest

This is an initial stab at trying to make a mass spec machine learning program.

A random forest model picks out the most important features to focus on for a model.

I used a toxicity database here — https://xundrug.cn/moltox

This can be used to build a mass spec fragmenter. https://cfmid.wishartlab.com/queries/25dde6e494cf990892d3f451d2180166762755b5

The idea behind mass spec is that if you do not know the structure of the compound but know its mass to charge ratio you can guess what functional groups might be…