This page provides you with an overview of all our open source software tools, including download links and manuals. A list of references that cite our tools can be found in the about section. Follow us on Google groups to receive news about updates and tools, or if you want to raise questions or propose suggestions for further improvements.
|Filter-it™ is a
command-line program for filtering molecules with unwanted properties
out of a set of molecules. The program comes with a number of pre-programmed
molecular properties that can be used for filtering.
a tool to extract molecular scaffolds according predefined rules
based on definitions as described by Murcko (J. Med. Chem.
1996, 39, 2887), Pollock (J. Chem. Inf. Model. 2008,
48, 1304) and Schuffenhauer (J. Chem. Inf. Model. 2007,
is a pharmacophore-based tool to align molecules
by representing pharmacophoric features as
Gaussian 3D volumes. The smooth nature of these continuous functions
has a beneficent effect on the optimisation problem introduced
a shape-based alignment tool that represents molecules as a set of
atomic Gaussians. The software is based on the alignment method described by
Grant and Pickup (J. Phys. Chem. 1995, 99, 3503).
RDKit packages and libraries
is a collection of useful Python functions and C++ libraries
that are build on top of the RDKit open source chemoinformatics toolkit of
Greg Landrum. Requires a working installation of RDKit and Python.