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.
Grade is developed at Global Phasing Ltd.
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YEAR Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec TOTAL ----------------------------------------------------------------------------------- 2012 7 70 79 105 81 84 43 33 139 73 51 765 2013 91 54 70 53 63 38 69 31 39 61 85 58 712 2014 49 154 48 63 74 83 133 146 91 147 59 92 1139 2015 79 121 73 142 144 122 132 120 95 111 78 83 1300 2016 163 165 106 129 229 118 232 170 139 157 107 134 1849 2017 122 169 168 126 166 201 292 169 159 213 165 128 2078 2018 169 205 248 214 227 323 492 179 185 231 203 208 2884 2019 159 155 349 226 272 150 253 104 162 225 163 182 2400 2020 165 235 215 193 130 148 221 131 195 202 281 200 2316 2021 112 112
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 v1.106 Dec 11 2019