OpenEye PAINS Mapping Python Script

OpenEye advertises an additional 170 PAINS rules (versus the original
480) to accomodate data loss when converting the substructure
patterns from SLN to SMARTS format. However, it was found that many of
these additional rules mapped to rules that had been blocked out by Baell
as part of an expanded set. These rules have not necessarily been
validated as PAINS substructures. The naming pattern for the OpenEye PAINS
classification is: "pains_{PAINS class}_{PAINS registration
ID}". If the rule has come from the expanded set, the rule is
annotated as class "pre", otherwise it is designated with the
traditional A, B, or C.  This script was written based on the
openly accessible OpenEye template scripts.  This protocol is
being made available in conjunction with an upcoming publication.