Analyze ligand geometries using the Cambridge Structural Database (CSD)

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Often, it is useful to determine if a torsion or conformer is not energetically favourable. This can be accomplished from an ab initio QM calculation but in the Shoichet Lab, it is more common to rule out unfavourable conformers by comparing a questionable torsion to the deposited structures in the CSD.

To use the CSD, first open it by running the following command: 

/nfs/soft/csd/csd-2018/CSD_2018/bin/mercury

Next,

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