ΑΝΑΒΑΘΜΙΣΜΕΝΗ ΕΚΔΟΣΗ ΤΗΣ ΚΡΥΣΤΑΛΛΟΓΡΑΦΙΚΗΣ ΒΔ CSD ΤΟΥ CCDC

["News University of Crete" <press@xxxxxxxxxxxx>]

Title: 2025.3 CSD software and data release available now

ΘΕΜΑ: ΑΝΑΒΑΘΜΙΣΜΕΝΗ ΕΚΔΟΣΗ ΤΗΣ ΚΡΥΣΤΑΛΛΟΓΡΑΦΙΚΗΣ ΒΔ CSD ΤΟΥ CCDC

ΑΠΟΣΤΟΛΕΑΣ: Manolis Koukourakis <manolis@xxxxxx>

 

 

 

 

Ενημερώνουμε τα μέλη της ακαδημαϊκής κοινότητας του Πανεπιστημίου Κρήτης ότι έχει κυκλοφορήσει η νέα, αναβαθμισμένη σε λογισμικό και δεδομένα, έκδοση της κρυσταλλογραφικής ΒΔ Cambridge Structural Database (CSD) του Cambridge Crystallographic Data Centre (CCDC), στην οποία έχουμε πρόσβαση μέσω σχετικής συμφωνίας του ΣΕΑΒ.

2025.3 CSD software and data release available now

The 2025.3 CSD data and software release is available now with new structures and additional data fields such as resolution and the Flack parameter. Software updates include interaction networks, PXRD optimization capabilities, and mmCIF compatibility improvements.

We are pleased to confirm the 2025.3 CSD data and software release is available now. CSD 6.01 has new structures and additional data fields, such as resolution and the Flack parameter. Software updates include interaction networks, PXRD optimization capabilities, and mmCIF compatibility improvements.

 

New Data Release - CSD 6.01 

 

CSD 6.01 contains 1,413,222 entries (1,374,731 structures), with 46% organic and 54% metal-organic structures.

 

In addition to the new structures, the database has been further enhanced with important new fields, searchable in the CSD Python API and visible in Mercury. These fields include Wavelength, Resolution, Flack Parameter and Data Availability, providing users with more information on the diffraction data.

 

New Software Features

 

This release includes:

• Interaction Networks for CSD-Materials and CSD-Enterprise customers, which allows users to find and visualize Periodic Bond Chains within a structure.
• PXRD Optimize functionality for CSD-Materials and CSD-Enterprise customers, enabling the use of AutoFIDEL within the Mercury GUI to optimize a crystal structure against an experimental powder pattern.
• Enhanced support of mmCIF files in our tools. GOLD can now produce output files in mmCIF. CCD files reading is now supported.
• New prototype Python scripts for CSD-Materials and CSD-Enterprise customers:

• High Z prime Hydrogen Bond Propensity, which makes it simple to run HBP on a structure with multiple molecules in the asymmetric unit.
• Interaction Analysis, which can be used to identify potential co-formers of interest for co-crystal experiments.
• Void Network, which provides a more detailed breakdown of the voids within a structure of interest. This will also be available to CSD-Frameworks customers.

 

How to Get the Update

 

If you are on 2023.1 or later:

• Open the CCDC Maintenance Tool from the menu, from the installation folder, or by clicking Help > Check for Updates… in any CCDC desktop tool:

 

• Select Update components and follow the instructions in the Maintenance Tool:

 

If you are using software version 2022.3 or earlier, or if this is your first time installing CSD software, Request Download Links from Downloads.

 

Retirements

 

GoldMine is no longer supported. Users with established protocols can contact support@xxxxxxxxxxxxxx for more information on using GOLD through the CSD Python API.

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If you have problems installing the update, see this FAQ for more details and other options.

 

Please contact our support team if you have any questions about updating to 2025.3.