Downloadable eMolecules Datasets

As announced on the eMolecules blog, the eMolecules database can now be downloaded free of charge in a variety of fomats. Currently available are a SMILES dataset and a 2D SDF dataset. Future releases will include datasets with 3D coordinates for docking applications. The datasets contain chemical structure information along with the eMolecules identifier.

These datasets do not include pricing, availability, and vendor information. Full datasets including this information are available as eMolecules Plus.

The release of eMolecules' dataset is an excellent example of the alignment of a business need with the needs of a scientific community. Not to belabor the point, but one reason these data are being freely distributed is most likely to help market the eMolecules Plus product. Both the product and the free dataset fill important needs. Enlightened self interest can go a long way in chemical informatics. This is a long overdue perspective that will likely see wider adoption over time.