Instant-JChem is an out-of-the-box desktop application for storing and searching chemical structures and their properties from ChemAxon
Reviewed by Tobias Kind, University of California at Davis, US
Instant-JChem is an out-of-the-box desktop application for storing and searching chemical structures and their properties from ChemAxon. It is a multi-platform (LINUX, Windows, Mac OS X) and multiprocessor friendly program. The Personal Edition is free for everyone and the Enterprise version is free for academic teaching and research. Instant-JChem is very intuitive and aimed at beginners and experts in the field of cheminformatics and bioinformatics. It can import and export the most common file formats like SDF, SMILES and RDF reaction files.
The integrated molecule editor can be used to curate 2D and 3D molecular structures within the database. The ’Standardizer’ module allows a pre-treatment of structures during import such as aromatisation and canonicalisation for proper database search and steps like salt and fragment removal which are important for handling diverse structural datasets.
The project window contains the different projects and user databases in a compact folder style setting. The compound view includes a grid view showing multiple structures at a time or a form editable, single record report view for compound warehousing or drug data handling.
The query window is used for substructure, similarity and fragment search. It includes a powerful chemical terms filter which can be used to filter compounds according to their bioavailability, or Lipinski Rule of Five, or other single or combined structure based arguments.
Chemical terms can be computed for every structure in the database and includes functions like IUPAC-Name, logP, pKa, logD and hundreds of other properties, as well as molecular topology descriptors and more complex calculations like number of tautomers and stereoisomers.
Local database search is fast and hundreds of thousands of structures can be handled on a commodity laptop or personal computer. The overlap function allows a quick overlap calculation of two different databases and is a highlight among many other functions.
IJC Personal is free for all and the free academic package permits all IJC functionality (as well as all of other ChemAxon products). Given that IJC is a most powerful device for working with chemistry and other data, and that most of the functionality is included in the free Personal version, this should be very good news for anyone interested in working with chemical data.
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