Deco is an open-source library for molecule R-Group deconvolution (decomposition). It takes an arbitrary amount of molecules, performs automatic scaffold detection, and gives back the R-Group substituents for each molecule. The scaffold is selected as the maximum common substructure (MCS) of given molecules.

Deco is written in portable C++ and supports the 32-bit and 64-bit versions of Linux and Microsoft Windows operating systems. No third-party components are used.

Deco exposes the C interface to applications. Also, a command-line utility based on Deco is provided. See the Command-line Reference for details.

All operation of Deco is thread-safe, and so there is no problem to use it in multi-threaded applications.

Daylight SMILES with ChemAxon extensions is supported for input. MDL (Symyx) Molfiles and SDfiles are supported as well.

The resulting molecules are always saved as Molfiles.

• Two algorithms (exact and approximate) of maximum common substructure
• Ability to compute the exact maximum common substructure (MCS) of an arbitrary amount of input molecules
• Option to use the given scaffold and not to compute the MCS
• Option to get R-Groups for each molecule and/or the molecule with highlighted scaffold
• Option to find all possible scaffolds in case there are more that one MCS

The input molecules are:

The detected scaffold is:

The R-Group deconvolution is:

The input molecules are:

The detected scaffold is:

The R-Group deconvolution is:

This example was run with -na option, and so the scaffolds are not aromatized.

The input molecules are:

All possible scaffolds are:

The selected scaffold is:

The R-Group deconvolution is:

The input molecules are:

The detected scaffold is:

The molecules are identical (up to aromatization), so the R-Group deconvolution is trivial.

With -na option, the following scaffolds were found:

The first one was selected for R-Group deconvolution:

The R-Group deconvolution is:

Look at the Downloads page for the installation package suitable for your system.

See also Command-line Reference.

Copyright © 2009-2010 SciTouch LLC

This program is free software: You can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 3 of the License.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If you did not not, please see http://www.gnu.org/licenses/.

If GPL-licensed Deco does not fit your needs, please contact us at info@scitouch.net to discuss the purchase of a commercial license. You may need the commercial license if you want to:

• Receive ongoing support and maintenance
• Include Deco as component in your proprietary software product