Build databases of in-house or proprietary crystal structures that can be searched independently of or in conjunction with the CSD.
Our online portal My Structures in combination with CSD-Editor enables you to build high quality databases of in-house, or proprietary structures that are then searchable either independently of, or in conjunction with, the Cambridge Structural Database (CSD). These tools replace PreQuest our previous in-house database editing software.
My Structures allows you to store your crystallographic files in a private ‘cloud’ and create in-house databases that can be shared with colleagues or can be downloaded for use in CSD-Core desktop tools such as ConQuest and Mercury. Structures requiring changes to the 2D or 3D can be downloaded into CSD-Editor which enables you to perform complex edits and additional curation to your in-house entries. Structures processed with CSD-Editor are subjected to a series of checking and matching routines that include stringent validation of textual, numerical, 2D diagram and 3D connectivity. The use of coloured error flags highlight problems in an input CIF and provide a guide to the seriousness of the error. 3D visualisation in CSD-Editor uses Mercury functionality
During upload to My Structures bibliographic and chemical data items are extracted by default and can be supplemented with additional information such as synonym, crystal colour, morphology and melting point. CSD-Editor also enables you to enhance your 3D structural data with a 2D diagram automatically generated from the 3D connectivity information. Use structure editing tools to get your 2D and 3D structures just as you want them (e.g. representing C6H5 as “Ph” in a 2D diagram or suppressing disordered atom sites of least occupancy).
Corrected entries can then be exported and downloaded in the CSD format to form individual private databases that are then fully searchable alongside the CSD.
CSD-Editor is not included in the main CSDS installation package, but can be downloaded from our product download page.
For more information on how to create in-house databases using My Structures and CSD-Editor there is an instructional video available in the CSD-Editor section of the CSD Portfolio downloads here.