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Grade generates geometrical restraints for novel small molecules. It does so by querying the Cambridge Structural Database (CSD) as a main source of restraint information, and then invoking quantum chemical procedures to obtain whatever information the CSD is unable to supply. Grade takes a SMILES string or a mol2 file containing 3D coordinates of all atoms as input. For compounds that are already in the PDB chemical components dictionary, Grade can produce restraints given the PDB 3-letter code. For novel large and complex systems the preparation and upload of a mol2 file is recommended. Please see preferred input formats help page for further information. Please note that there are limitations regarding which element types can be handled by Grade.


For further details please see Grade Web Server Help Page on the BUSTER wiki.

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Use of the Grade Web Server is subject to you agreeing to the conditions of use


Grade is developed at Global Phasing Ltd.

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For help and further details see Grade Web Server Help Page on the BUSTER wiki.

Please email with any problems, queries or suggestions.

version Release v1.105 Mar 09 2018