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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Running python scripts from the 2024.1 versions of Mercury or Hermes may not display output correctly on linux
… For the 2024.1 release of Mercury and Hermes, running CSD Python API scripts via these programs may not correctly show the expected output once the script has …
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Can I reduce the amount of output produced by GOLD?
… Yes. Select Output Options under Global Options in the GOLD Setup interface. From here it is possible to specify whether you want to keep the files listing …
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Does GOLD calculate or use atomic charges?
… . For further information, please refer to the GOLD documentation. Formal charges will be output to the saved protein.mol2 file and to the GOLD docking poses. …
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I am trying to install the CSD Python API but encountered an UnsatisfiableError
… to be incompatible with each other: Output in format: Requested package -> Available versions The solution is to add the conda forge channel first then retry …
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Which file formats does GOLD support?
… Acceptable input and output ligand file formats are: mol2 (i.e. Tripos format)Of the possible ligand input formats, only mol2 can be used if you wish to set …
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Can I output temperature factors from Mercury?
… Can I output temperature factors from Mercury? …
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How do I create a 3D printable model file using Mercury?
… printable model files, go to File in the top-level menu and choose Print in 3D... then select your preferred output file format and scale before clicking …
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How do I produce high-resolution, high-impact images using Mercury?
… , posters and reports. To generate images, go to File in the top-level menu and choose POV-Ray Image... then select your preferred image output dimensions and click …
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Is it possible to re-score a given set of GOLD solutions using an alternative scoring function?
… ) file(s), scoring function and output preferences must also all be specified. It is possible to rescore both GOLD docking poses & docking poses from other docking …
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How do I remove lone pairs from GOLD docking solutions?
… when GOLD writes these out, by ticking or unticking the Save lone pairs tickbox on the Information in File tab under Output Options of the GOLD Setup window. You …
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