Information for Participants
Thank you to all those who participated in and submitted data to the 7th CSP Blind Test. We will be in touch via email following the final deadline regarding updates on results analysis and next steps.
– CSP Blind Test team
On this page:
- Data preparation before submitting results
- How/where to submit results
Useful Information and Files
- Entry information and rules (only available to registered participants – please contact us if you require another copy of this document)
- Key dates and deadlines PDF
- CSP CIF preparation materials;
- Submission Summary – this is the main document containing details about the accompanying files, and instructions on how to complete them.
- CSP Dictionary – tabulated CSP CIF dictionary outlining the definitions, allowed values, units, and examples for each data field
- Dictionary file (.dic) – a file to be used with the enCIFer program to edit CIF files -instructions are in the main document
- CIF syntax information
- Example files (.zip) – an example of how a completed CIF folder should look like, based on a fictional example.
- Template files (.zip) – a folder containing templates that must be edited by participants to include in each submission.
Reminder: Group Name Identifier
Each participant group/team must have a unique group name identifier for labelling all files and folders for each Blind Test submission. The following guidance requires this identifier for various file names.
A suggested identifier for a group is the first initial and last name of the group lead. For example, for a participant group led by Jason Cole, the group identifier would be ‘JCole’.
This must be consistent throughout all the team submission files.
Submission 1 (now closed)
The deadline for submission 1 was 27 October 2021.
Submission 2 – (now closed)
Lists of structures (of length 100 or 500 depending on the target compound) have been provided to all registered participants via email on 13th December 2021. Re-ranked structures must then be submitted back to the CCDC by 14th June 2022.
Either 100 or 500 CIF files (dependant on the target compound)
X_CSPBT7_method_summary.cif (X = group name identifier)
X_CSPBT7_structure_specific_data.csv (where X = group name identifier)
Data requirements for each material:
Please refer to the CSP CIF preparation materials for guidance on the completion of X_CSPBT7_method_summary.cif and X_CSPBT7_structure_specific_data.csv.
|Material||Required data (if applicable to your CSP methodology)||Strongly encouraged data|
|100/500 CIF files||
Each .CIF must contain:
How/Where to Submit Results
Participants must complete tasks 1 and 2 outlined below per target (e.g. If you submit a list of structures for 4 different target compounds, you must complete the process 4 times)
By submitting results, all submission authors agree to all terms and conditions outlined in ‘entry_information_cspbt7.pdf’. Please contact us if you require another copy of this document.
1. Complete the online form
The following information is required:
Team lead name + primary contact email
Target compound identifier
Submission period (1 or 2)
Name of attached folder.zip
Brief description of methodology
Computational time taken to generate the attached results (CPU hours)
Outline of computational hardware utilised
Statement or further information to accompany submission (optional).
2. Upload the Corresponding Folder (.zip) at https://fileshare.ccdc.cam.ac.uk:5001/sharing/56jZ0EFDw
(Password has been sent via email to all registered participants)
- Name (Full name of team leader)
- Folders ready to upload (Should contain files arranged in the required format).