Dear all, Silicos NV, a Belgian-based company providing services in the field of computational chemistry and drug design, has released SIEVE version 3.0.1 as open source code under the terms of the GNU GPL as published the Free Software Foundation version 2 of the License.
SIEVE is a program for filtering out molecules with unwanted properties. It is based on the Open Babel open source C++ API for rapid calculation of molecular properties. The program comes with a number of pre-programmed molecular properties that can be used for filtering. These properties include, amongst others: * Physicochemical parameters, such as logP, topological polar surface area criteria, number of hydrogen bond acceptors and donors, and Lipinski's rule-of-five; * Graph-based properties, including ring-based parameters and rotatable bond criteria; * Selection criteria by means of smarts patterns; * Similarity criteria; * Three-dimensional distances between user-definable fragments. SIEVE is a command line-driven program that is instructed by means of command line options and a user-definable filter file. Please visit Silicos' website at www.silicos.com for more details, download instructions and documentation. Kind regards, Hans De Winter Silicos NV ------------------------------------------------------------------------------ Sell apps to millions through the Intel(R) Atom(Tm) Developer Program Be part of this innovative community and reach millions of netbook users worldwide. Take advantage of special opportunities to increase revenue and speed time-to-market. Join now, and jumpstart your future. http://p.sf.net/sfu/intel-atom-d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
