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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I am unable to set a file association (e.g. opening cif files with enCIFer) on Windows 11
… association via the normal Windows methods. For the example of associating cif files with enCIFer the keys to delete are Computer\HKEY_CLASSES_ROOT\.cifComputer\HKEY …
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Which file formats does Mercury support?
… files (.mol, .sd, .sdf, .mdl) Mol2 files (.mol2, .mol) PDB files (.pdb, .ent) Xmol files (.xyz) CIF files (.cif, .cmf) CSSR files (.cssr) SHELX files (.res, .ins …
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What happens to my data if the paper is rejected by the journal?
… to supply a new CIF. A new CIF would only be required if the data have been revised. If your paper is rejected and you have not resubmitted to another journal …
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Neutron Diffraction Data in the CSD
… with the phrase ‘neutron’. This information is added to the entry upon Data Curation by one of our CSD Editors. Our software checks information in certain CIF fields …
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Can I customise enCIFer to check for the presence of specific data items, required by a particular journal publisher or crystallographic database?
… Yes, enCIFer can be used to check CIFs against a configurable mandatory data items file. Two files, recommended.cif and mandatory_rsc.cif, are provided …
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How can I publish my historic structures or thesis structures?
… determined but no electronic CIF is available. To find out more you can either email deposit@ccdc.cam.ac.uk summarising what data you would like help sharing or you can …
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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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What input file format do I need for a Hydrogen Bond Propensity calculation?
… a file with a full crystallographic description such as CIF, MOL2, RES or PDB. …
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Which file formats are available for saving search results?
… Formats available for saving search results include: cif, Simulated SHELX, MDL sd file, SMILES, Tripos mol2 and CCDC fdat & GCD files. Data can also …
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I’ve found a structure in a paper that I would like to obtain data for, but I can’t find a deposition number - what do I do?
… to locate the correct data, ensure it is made available through the CSD and then email a link to the data to you. If we are unable to locate the data in our CIF …
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