Releases: ccdc-opensource/on-site-webcsd
Release v4.2.0
Summary
This release provides primarily additional Macromolecule Hub functionality which includes adding support for user's in-house protein databases and providing an updated version of the PDB data within WebCSD.
Key Features
- Added the ability to register and search in-house protein databases
- In-house protein databases have additional 3D visualiser options to help identify protein ligand interactions
- Last modified dates displayed for PDB entries
- Provide an exclusion list for PDB entries not in the system
Bug Fixes
- General documentation and wiki improvements
- Login buttons in Lattice are no longer present after disabling user access control
- Fixed broken help link on WebCSD simple search page
- Fixed some ligands not being detected in PDB entries
- Renewed Prototype scripts
- Disabled incorrect hit highlighting for protein structures following a substructure search
- Fixed some docker containers not waiting for dependant containers to be healthy before sending requests
- Slimmed down container logging and limited the amount of disk space container logs can consume
Known Issues
- We have 98% coverage in the PDB database (see wiki for exclusion list)
- Navigating from Lattice to WebCSD requires two attempts
- The 3D visualiser's "cartoon" view will rarely not visualise some parts of the structure
Release v4.1.0
Summary
- Export capabilities for single and multiple structures in CIF, mmCIF, mol, SDF, SMILES and mol2 formats on Postgres and in-house databases. These export capabilities will be available in On-Site WebCSD.
Breaking changes
- Changes to .env file variable names, follow the readme and sample.env file to make the changes.
- Added speciality for CSP database in the yml file for setting up in-house databases. Follow the wiki to see an example of the change. https://github.com/ccdc-opensource/on-site-webcsd/wiki/Setting-up-CSD%E2%80%90Theory-Web.
Known issues
- Login buttons in Lattice are still present after disabling user access control in On-Site. If you click the login button an error will occur, installation will work as expected if you don't click the button with user access control disabled.
Release v4.0.0
Summary
- The first release of Lattice, the new web-based platform. Lattice will become the central hub bringing together our capabilities to solve your key problems in science, all in a web browser with no need to install anything.
- A data update with nearly a year’s worth of new structures added.
- New login system
Breaking changes
This version has breaking change and you will need to add updates the variables in your .env file.
- You will also need to follow the readme as installing Postgres and the databases are prerequisites for the 4.0.0 version as databases are no longer in containers.
- SSL is now enabled by default
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
Release v3.0.0
Summary
This is an update providing a fix for customers who want to run On-Site WebCSD in a different port to the default port of 80.
Breaking changes
This version has breaking change and you will need to add a new variable into your .env file.
For users running on port 80:
Add WEBCSD_PORT variable to your .env file, an example can be found in sample.env.
For users running on a different port:
Add WEBCSD_PORT variable to your .env file, an example can be found in sample.env.
Follow the updated instructions here.
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
Release v2.1.0
Release Notes
Summary
- CSD-Theory Web improvements
- Landscape Search functionality
- PXRD and Report Download can be restricted by role
- New value for plots, structure order
- On-Site WebCSD Improvements
- Structure Links can be restricted by role
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
Release v2.0.0
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
Release v1.0.0
Release Notes:
This is the first official version of On-Site WebCSD using new database and infrastructure.
Previous versions are Alpha release which will not have all the functionality in On-Site WebCSD.
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.
Known issues:
- Unable to download current entry as cif or pdb file if CSD Database is selected.
Alpha Release v0.1.16
Release Notes:
- New Data updates
- 3D structure searching
Alpha 0.1.8
Known limitations:
- Some services will be unhealthy
- webcsd_redis does not currently have a health check
Release Notes:
- New data updates
- Bug fixes
Alpha 0.1.7
Known limitations:
- Some services will be unhealthy
- webcsd_redis does not currently have a health check
Release Notes:
- Substructure functionality bug fixed added
- Similarity search functionality added
- User Access Control functionality added