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.
The input molecules are:
The detected scaffold is:
The R-Group deconvolution is:
| Highlighted Scaffold | R-Groups |
|---|---|
The input molecules are:
The detected scaffold is:
The R-Group deconvolution is:
| Highlighted Scaffold | R-Groups |
|---|---|
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:
| Highlighted Scaffold | R-Groups |
|---|---|
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:
| Highlighted Scaffold | R-Groups |
|---|---|
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.
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