Digital Chemistry - Products - Chemical Query Conversion

MOLSMART converts chemical structures or reaction queries expressed in various MDL file formats to Daylight Chemical Information Systems' SMARTS or SMIRKS strings. This allows you to use MDL drawing packages, such as ISIS/Draw, to submit queries directly to a Daylight database, for example.

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Input formats supported include:

Molfiles for simple substructure queries
RGfiles for more complex queries, including "R-groups" and other features
Rxnfiles for full or generic chemical reactions

The output format is dependant upon the input given, but will typically be:

A Daylight SMARTS string for Mol based files
A Daylight reaction SMARTS string for reaction based Rxn files
A Daylight SMIRKS string for appropriate Rxn files

User options include the ability to assign atom- atom map classes automatically when generating SMIRKS strings (even for unbalanced reactions), and to identify complete aromatic rings, using Daylight's aromaticity perception rules.

MOLSMART is available on a range of UNIX and Windows operating systems, with a number of different interfaces:

A "Unix filter" interface, in which the MDL file is read from standard input, and the SMARTS written to standard output. Most suitable for scripting.
A simple command line interactive text interface, prompting the user to enter a series of filenames, with conversion options.
A Graphical User Interface, allowing interactive selection of inputs, and conversion options. Currently available for machines running Microsoft Windows.
A programmable component of the Digital Chemistry Toolkit, in which MOLSMART is supplied as a linkable library function that can be called from users' own application programs.

How to get more Information and Evaluation Software

If you would like any more information about Digital Chemistry's software or if you would like to request an evaluation copy please contact us, our details are given opposite.

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