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@dwickett-ccdc dwickett-ccdc released this 26 May 14:03
· 124 commits to main since this release
2.0.0
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Release Notes

Summary

We’re pleased to announce a new launch of On-Site WebCSD, including the new Macromolecule Hub component.

Installation guidance can be found in the readme on the homepage of this repository.

Additional information can be found in the wiki in this repository.

Breaking changes

This version has breaking change and you will need to follow the instructions in the readme to update security on appropriate folders.

Macromolecule Hub

This new functionality lets you search protein binding sites from the PDB and CSD data in one secure, online platform.

Medicinal Chemists and Drug Discovery scientists can mine data from the PDB and CSD to better understand interactions, conformations, and behaviours during binding.

If you are interested in setting up the improved On-Site WebCSD, or Macromolecule Hub, please contact us at admin@ccdc.cam.ac.uk.

Data updates

We have updated to the latest CSD database for On-Site WebCSD. We are also including the PDB database if you are using On-Site WebCSD with Macromolecule Hub.

On-Site WebCSD Security and User Editing

You can now secure your On-Site WebCSD login with the option to use Single Sign On (SSO).

There is an option to import users by bulk, this can be used for user creation or editing existing user roles.

If you are interested in using Lightweight Directory Access Protocol (LDAP) for access, please contact support@ccdc.cam.ac.uk directly.

Known issues

  • Unable to download current entry as cif or pdb file if CSD Database is selected.
  • Unable to use search by landscape link in CSD-Theory
  • We have 98.2% coverage in the PDB database
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