Credo version 4 released

A new version of the Credo database has been released with the following changes:

  • The data generation scripts are now based on OEChem 1.7.0
  • Residues found in contact with a ligand are now compared against the polymer sequence defined in the mmCIF form to eliminate possible ligand-ligand contacts in structures where the ligand syntax is poorly defined
  • Some column data type were changed to avoid truncation of large text fields
  • Chains now have a flag to indicate whether this chain protein sequence belongs to a pathogen or not
  • The Hetatms table now contains the Tripos atom type for each atom
  • Surface area contributions have been calculated for all atoms in the bound and unbound state