first commit
changes in docs
file cleaning

extension of uncompressed NumPy changed from npz to npy
added npy files
port to RDKit
implemented standardizer
PCA migrated to OOP. New scale.py with scalling and centering methods common to both PCA and PLS. Autoscalling support
PCA/PLS scaling improved
new predict output adapted to API 1.0
many bug fixes (made in VM)
ideas about how to customize models
better pentacle integration, automatical ETAM_HOME setting, build-ADAM splitting, imodel template for subclassing
general cleanup
update from VM (9)
GNU 3 headers
Merge branch 'master' of https://github.com/manuelpastor/eTAM