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.

OpenEye额外公布了170条PAINS（Pan Assay Interference Compounds，泛assay干扰化合物）规则（相较原始的480条），以弥补从SLN格式转换为SMARTS格式过程中产生的数据丢失。然而研究发现，这些新增规则中有多数与Baell在扩展规则集合中所屏蔽的规则存在映射，且此类规则未必已被验证为PAINS亚结构。
OpenEye的PAINS分类命名格式为："pains_{PAINS类别}_{PAINS注册ID}"。若规则源自该扩展集合，则将其类别标注为"pre"；否则沿用传统的A、B或C类别标识。
本脚本基于公开可获取的OpenEye模板脚本编写。
本规程将与即将发表的学术论文同步发布。