The 2020.1 CSD Release includes the new and improved CSD Python API version 3.0.2. As with previous CSD Releases, this version of the CSD Python API can be used from the command line or within Mercury & Hermes with no additional installation steps required.

New features added since version 3.0.0 include:

  • A new 'ccdc.descriptors.MolecularDescriptors.AdjacencyMatrixDescriptorCalculator' class to calculate molecular descriptors based on the adjacency matrix.
  • A new 'ccdc.descriptors.MolecularDescriptors.ConnectivityIndices' class to calculate molecular connectivity index descriptors.
  • A new 'ccdc.descriptors.MolecularDescriptors.AtomPairDistanceDescriptorCalculator' class to calculate molecular descriptors based on atom pairs at a specified bond distance.
  • A new 'ccdc.molecule.bond.length' method to return bond length in Angstroms.
  • ccdc.io.EntryReader and related readers can read gzip compressed files which have “.gz” appended to the filename.
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