GPhL logo Grade Web Server http://grade.globalphasing.org


Introduction

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.

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


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Acknowledgements

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 buster-develop@globalphasing.com with any problems, queries or suggestions.

version Release v1.104 Sep 22 2017