Depositing and sharing chemical structures within publicly accessible curated databases can present challenges but doing so greatly increases the discoverability of original research and can enable scientists worldwide to derive knowledge from the data. This presentation will reflect on our experiences in creating the Cambridge Structural Database (CSD), a domain specific database of over 915,000 small molecule crystal structures. We will detail the methods that we use to facilitate data deposition, storage and accessibility and describe the workflows that we have in place to manage data at the CCDC. During the presentation we will highlight important aspects of creating the CSD that help ensure that the database is comprehensive and up to date and that each individual dataset is readily discoverable. One key aspect of CCDC workflows is integration with publisher workflows that aim to associate data and article from submission through peer review to publication. These integrations allow data to be reviewed alongside the manuscript prior to publication and ensures that datasets are accessible at the point an article is published. A second important aspect is the assignment of standardised chemical connectivity and 2D structural information from the atomic coordinates in the deposited files using the knowledge in the CSD. This is an essential step for creating a standardised, consistent database of validated structures that ensures researchers’ data are discoverable and can be re-used across disciplines. We will conclude the presentation by reflecting on what we have learnt from the process of sharing chemical data over the years, highlight some recent developments at CCDC in this area, and discuss how services could evolve in the future to further support the community in the sharing of their chemical data.

Sharing chemical data through a structural database

255th National Meeting (2018)

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