FAQs
For questions not addressed by a support solution here, please Contact Us. Please do include a description of the problem as well as your operating system and version.
What can we help you with?
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What should I input to Mogul?
… a loaded geometry file or crystal structure, or by sketching a chemical diagram directly into Mogul. Mogul can also be accessed directly through Mercury using …
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Why are my H-bond constraints not being taken into account?
… constraint are being recognised as donors/acceptors by checking the list of proton acceptors and donors given in the gold_protein.log file. GOLD will then be biased …
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How do I set up a local CCDC software and data repository?
… it is possible to set up a local repository. This allows you to keep all install files behind your firewall. Software installed this way will also use this local …
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I have updated to CSD Portfolio 2023.1 and now the CSD Python API fails to find the software or data
… . If you are unable to update your CSD Python API, you can set the environment variables CCDC_TOOLKIT_SQLITE_DATABASE and CCDC_LOCAL_CSD_SQLITE_ASER_FILES …
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Is it possible to include any additional probe groups?
… in the cavity. It is possible for a user to include additional probe groups, by editing the file called probes.spst (located in the SuperStar root directory) which …
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What is CSD-Xpedite?
… data. When a structure is deposited with the CCDC, CSD-Xpedite processes and checks deposited files automatically, utilising the knowledge already contained …
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Mercury will not read my CIF input file. What am I doing wrong?
… Mercury expects certain information to be present within an input file - if certain key data are not present, then Mercury may fail to read in the file.In …
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How should I search for an author’s name in the Access Structures service?
… the author name is formatted in any associated scientific article. However, historically, in the CSD first (or given) names were contracted into initials …
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Why do I get different fitness scores for consecutive dockings with the same input files?
… Consecutive dockings using the same input files will not give identical solutions or fitness scores. The reason for this is fundamental to the way in which …
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Can I download a copy of my own data?
… at the end of the deposition process using the ‘Retrieve Deposited Files’ button. If you have a CCDC account then you can access all of your deposited …
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