This directory contains the data defining the intuitive descriptors for the systems explore in this work.

Key subdirectories:
ROY - contains data on the torsional angles of molecules in ROY structures 

Galu_conformations - contains the key information relating to conformational descriptors of galunisertib, including the set of unique representative conformers, the 'closest conformer' defined for each crystal structure, and the (dis)similarity matrix needed to classify conformers into families

Galu_H_Bond - contains the key data relating to hyrdrogen bonding descriptors of galunisertib including the data from the initial motif search, and arrays of the hbond patterns, and classifications per structure
