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Pure Parameters and Topology Files for Crystallography |
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THE PURY
Database and server of geometric restrains of hetero compounds for use
in refinement of macromolecular structures. The server reads a
description of a submited molecule, assigns atom types taking into
account the local geometry and generates molecular topology entry and
corresponding parameter list, based on stored parameter database, for
refinement and energy calculations. The current release is based on
over 750000 molecules from CSD 2019. Miha Andrejašič     |
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