PURY

PURY is a compilation of the whole CSD. It contains lists of atom classes and bonds connecting them, as well as angle, chirality, planarity and conformation parameters. The current compilation is based on CSD 5.28 and contains 1978 atom classes and 32,702 bonding, 237,068 angle, 201,860 dihedral and 64,193 improper geometric restraints.

PURY是全量剑桥晶体结构数据库（Cambridge Structural Database, CSD）的编译数据集。该数据集包含原子类别列表以及连接各原子的化学键，同时涵盖键角、手性、平面性与构象参数。当前版本的编译集基于CSD 5.28构建，共收录1978个原子类别，以及32702个键约束、237068个键角约束、201860个二面角（dihedral）约束与64193个非正常二面角（improper dihedral）几何约束。