eimantas

No need for kekulization; already kekulized

No need for Add Hs; no impact on Morgan FPs or descriptors

eating then going to python to further play with it

PCA TAKES A LONG TIME, so i suggest not resetting

morgan fingerprint (-pca'd to 32 dimensions) + descriptors

morgan fingerprint only, no pca

morgan fingerprint only (-pca'd to 32 dimensions)

Descriptors only

Number of trees:

100 - 200 - 1000

AUC Values:

0.906 - 0.907 - 0.908

0.848 - 0.850 - 0.851

0.905 - 0.906 - 0.906

0.835 - 0.837 - 0.840

Default is 100 trees. I reset the nodes to it before saving.