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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How can I calculate a score per binding site residue?
… file to 1. This can also be selected in the GOLD Setup GUI: under Global Options, select Output Options, go to the Information in File tab and put a tick …
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On Windows, applying the 2023.2 update from a check for updates in Mercury or Hermes may give an error about updating qtwebengine_resources.pak
… or Hermes not shutting down completely while the update is in process, causing that file to be in use. It is safe to click ignore for this issue (there will be two …
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Why is there a discrepancy between the final fitness score and the calculated fitness score (from individual terms) of a docking performed using the GOLD API?
… in the ligand log file. For example, the ligand log file may contain something like this: GOLD fitness breakdown of terms:Fitness = S(hb_ext) + 1.3750*S(vdw_ext) + S(hb …
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ConQuest stopped working on Windows after I updated from 2023.1 to 2023.2
… a Windows machine with the 2023.1 release installed, copy this file from CCDC\ccdc-software\conquest\exe on the 2023.1 machine to the same location …
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How do I generate a movie using Mercury?
… . For this kind of situation, generation of movies can be particularly helpful. To do this in Mercury, go to File in the top-level menu and choose POV-Ray Image …
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How should I deal with disordered structures in CSD Editor?
… and therefore will not be used in ConQuest 3D searches. In the majority of cases, the initial CIF file conversion will have dealt with any disorder in the structure …
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Running an API script in Mercury or Hermes fails with the error " QStandardPaths: XDG_RUNTIME_DIR not set" on linux
… The CSD Portfolio software relies on the standard environment variable XDG_RUNTIME_DIR to be set in order to know where to create some temporary files. Some …
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What do I need to do to enable hyperlinking from the IsoStar client?
… files as these are used when hyperlinking. If not already installed, the main CSD database files may be installed via the main CSDS installer package. 2. Your …
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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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