The Cambridge Structural Database (CSD) contains over 875,000 chemical structures that have been studied using crystallographic techniques. These structures span a range of chemical types, from simple organics to complex polymeric metal organic frameworks. Many are complex mixtures containing multiple chemical components, various stereo configurations and specific tautomeric forms.<br/><br/>Reliably representing stereochemistry, tautomers, mixtures, polymers and metal-containing chemical structures using current chemical file formats and identifiers is not without its challenges. However, these challenges are not unique to the CSD and there are various initiatives underway that aim to address these generally. This presentation will reflect on how these initiatives could help to more reliably represent chemical structures across the chemistry enterprise, including crystal structures in the CSD.

Challenges representing the chemistry of crystal structures: How current initiatives could help

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.