At CCDC we are passionate about delivering continuous improvements to our scientific software and data to ensure our users are able to harness the power of over one million structures in the CSD through effective visualisation, analysis and extraction. Discover the latest developments of the CCDC software suites over the last 12 months.
This release includes a few improvements to the CSD software portfolio.
We are including a fix regarding the performance of our 3D visualisers (including Mercury, Hermes, Mogul and CSD-CrossMiner) on the macOS platform which has been observed in the 2020.1 CSD Release. We are also fixing an issue with the Write to PDF function in ConQuest which we observed on the Windows platform only in the 2020.1 CSD Release.
This data update brings the CSD to a total of 1,067,000 entries.
Read more about this data release.
First release of our CSD Pipeline Pilot Component Collection, this covers key capabilities for users to access CSD data and functionality through the popular workflow tool Pipeline Pilot including searching, model validation conformer generation and virtual screening. Read more.
We've greatly expanded the molecular descriptors available through the CSD Python API, we hope this expanded descriptor set is useful for our community to support on-going machine learning efforts generally, as well as those making direct use of CSD data. Read more.
This release also introduces simpler versioning across the CSD Software Portfolio, to make it easier for our community, and our support conversations with you, we have introduced cross-portfolio versioning, so that it will be obvious which release each of your CSD products belongs to - in this case the 2020.1 CSD Release! Read more.
In the first data update of 2020 the CSD reached the total of 1,057,180 entries and 1,038,250 unique structures.
This release includes a collection of smaller improvements to the CSD software portfolio.
A number of new molecular descriptors have now been made available within the descriptors module of the CSD Python API. We have made improvements to correct issues in certain user set-ups with Mercury on start-up, to ensure ConQuest can find CSD databases correctly and to ensure preferred orientation options can be seen in Mercury's Powder Pattern generation interface when appropriate. Fixes are also included for problems with DASH (when generating Z matrices) and with the command-line version of Mogul (used in some 3rd-party integrations to Mogul).
Please note that the command-line versions of Mogul and ConQuest (mogulbatch and cqbatch) are now deprecated and integration is recommended via the CSD Python API.
In the last year we have seen the released CSD grow to over one million structures for the first time; a huge milestone in structural chemistry. The continued growth in data and the increasing diversity and complexity of new structures means that users can have more confidence in their results and gain even more insights from the database.
This year’s release: