Silicos is pleased to announce the release of version 3 of its
molecular filtering software Sieve. Sieve is a program for filtering
out molecules with unwanted properties. It is based on the Open Babel
open source C++ API (version 2.3) 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;
Criteria based on molecular titles and/or SDF-tags
Sieve is a command line-driven program that is instructed by means of
command line options and a user-definable filter file. The source code
is released under the terms of the GNU General Public License as
published the Free Software Foundation version 2 of the License. It
can be downloaded from www.silicos.com or openbabel.org/wiki/
Related_Projects
Silicos is a fee-for-service company empowering open source chemo-
informatics virtual screening technologies for the discovery of novel
lead compounds and database characterization. Silicos fully endorses
the concept of open innovation and open source software development,
and provides its clients with a wide variety of computational
chemistry-based lead discovery services, including Open Babel support,
training and code development. Please visit www.silicos.com for more
details.
Kind regards,
Hans De Winter
Silicos NV
------------------------------------------------------------------------------
The Palm PDK Hot Apps Program offers developers who use the
Plug-In Development Kit to bring their C/C++ apps to Palm for a share
of $1 Million in cash or HP Products. Visit us here for more details:
http://p.sf.net/sfu/dev2dev-palm
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
