The Cambridge Structural Database (CSD) contains crystal structures for over 915,000 organic and metal-organic compounds providing a vast amount of information about structural trends, geometric tendencies and intermolecular interactions. Such data can be used across many fields of chemical inquiry. Traditionally, the only way to access the tools used to mine and analyze this data was through the CSD-System suite of desktop software produced by the Cambridge Crystallographic Data Centre (CCDC). While powerful, it is not always easy to do larger scale analysis or to link CSD-System functionalities together with external software packages. To this end, CCDC developed and released the CSD Python API version 1.0 in November 2015. This API (Application Programing Interface) is under continued development and is a key way that users will access the CSD going forward. This presentation will talk briefly about the API and will then present examples in which it has been used to tie together and streamline specific analyses. Included will be examples within the CCDC application environment, with 3rd party Python libraries and modules, and with larger workflow tools such as Pipeline Pilot. An example application of using the CSD Python API to build a basic web-based tool will also be shown.

Using Python to streamline access to the Cambridge Structural Database through new workflows

255th National Meeting (2018)

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