Version 0.2.0

This is the first formal release of chemper it includes a variety of useful functions for automatically generating SMIRKS patterns for SMIRNOFF force fields. The underlying idea is to take groups of molecular fragments and turn them into useful SMIRKS patterns. This release includes wrappers for OpenEye and RDKit cheminformatics toolkits. It also includes initial versions of SMIRKSifier and ClusterGraphs which are used to create SMIRKS patterns from identified groups of fragments.

This is an alpha version of chemper which documents an initial release of the code and general ideas for how to automatically generate chemical perception for SMIRNOFF formatted force fields. While initial tests of the code are passing, it should be installed at the users own risk. Further refinement to the fragment alignment and the SMIRKS generation process is still in the works.