There are presently hundreds of online databases hosting millions of chemical compounds and associated data. As a result of the number of cheminformatics software tools that can be used to produce the data, subtle differences between the various cheminformatics platforms, as well as the naivety of the software users, there are a myriad of issues that can exist with chemical structure representations online. In order to help facilitate validation and standardization of chemical structure datasets from various sources we have delivered a freely available internet-based platform to the community for the processing of chemical compound datasets.
Karen Karapetyan, Colin Batchelor, David Sharpe, Valery Tkachenko, Antony J Williams
Full publication: Journal of Cheminformatics, Volume 7:30, June 2015