I’m a great fan of SMILES notation (simplified molecular-input line-entry system) as a compact means of storing chemical structures, and whilst there are many tools for creating SMILES strings they often give different (but acceptable) results. Various algorithms for generating Canonical SMILES have been developed, including those by Daylight Chemical Information Systems, OpenEye Scientific Software, MEDIT, Chemical Computing Group, MolSoft LLC, all use proprietary code. In the latest issue of Journal of Cheminformatics Noel O’Boyle describes the development of Universal SMILES and Inchified SMILES as implemented in Open Babel an open source cheminformatics toolkit. DOI

GPU-SD is a library and daemon for the discovery and announcement of graphics processing units using ZeroConf. It enables auto-configuration of ad-hoc GPU clusters and multi-GPU machines. GPU-SD is used by the upcoming Equalizer 1.2 release for automatic configuration of local and remote GPU resources.

Version 1.0 of GPUSD provides automatic local discovery for Linux (X11/GLX), Mac OS X (CGL, GLX) and Windows (WGL, WGLNVgpuaffinity, WGLAMDgpu_association), a simple network announcement daemon using DNS service discovery and ZeroConf networking as well as remote discovery of resources announced using the GPU-SD daemon.

GPU-SD is a cross-platform library, available for Linux, Windows and Mac OS X and supports both 32-bit and 64-bit execution. It is licensed under the LGPL open source license, which allows free usage in commercial and open source projects. For more information about GPU-SD, please visit http://www.equalizergraphics.com/gpu-sd