Ambit-SLN: an open source software tool for processing of chemical objects via SLN linear notation

Ambit-SLN is a software library for chemoinformatics processing of chemical objects via linear notation SLN [1]. Ambit-SLN is developed as a part of the chemoinformatics platform AMBIT [2]. It is an open-source tool, distributed under LGPL license, written in Java and based on the Chemistry Development Kit [3].  Ambit-SLN includes a parser for the full SLN syntax of chemical structures and substructure search queries including support for macro and Markush atoms, global and local dictionaries and user defined properties which can be stored and used by the Ambit data model.
Ambit-SLN library implements functionalities for substructure matching based on SLN query string and utilities for conversion of SLN objects to other chemical formats such as SMILES and SMARTS. The functionality for Markush atom expansion can be used for generation of combinatorial structure sets.

The full capability of Ambit-SLN could be experienced using it as a Java library (see http://ambit.sourceforge.net/) with an APIs for accessing the functionality for SLN parsing, conversion utilities, substructure search utilities, macro atom expanding and Markush atom based combinatorial library generation. Here we present a console tool, ambit-sln.jar, available as command-line interface (CLI).

You can start using it right away with the console command:

             java -jar ambit-sln.jar -s CH3CH2O[charge=-1] -f ct.

Detailed usage examples are given in file Ambit-SLN-usage-examples.pdf.

References:

[1] R. Webster Homer, Jon Swanson, Robert J. Jilek, Tad Hurst, and Robert D. Clark SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual Libraries, J. Chem. Inf. Model. 2008, 48, 2294–2307

[2] N. Jeliazkova, V. Jeliazkov, AMBIT RESTful web services: an implementation of the OpenTox application programming interface, Journal of Cheminformatics 2011, 3:18, doi:10.1186/1758-2946-3-18

[3] E.L. Willighagen, J.W. Mayfield, J. Alvarsson, A. Berg, L. Carlsson, N. Jeliazkova, S. Kuhn, T. Pluskal, M. Rojas-Chertó, O. Spjuth, G. Torrance, C.T. Evelo, R. Guha, C. Steinbeck, J. Cheminform, 2017, 9(1), 33.