isotscope
Isotscope is a simple prototype of a IUPAC chemical Nomenclature and SMILES aware isotopic pattern calculator. It is build upon the wonderful OPSIN (Open Parser for Systematic IUPAC Nomenclature) library (see http://opsin.ch.cam.ac.uk/ and J. Chem. Inf. Model., 2011, 51 (3), pp 739–753).
Sum formulas, IUPAC names and SMILES can be combined to calculate isotopic patterns:
Installation
The .jar files with and without dependencies can be found under /jars.
Usage
Assuming java is installed on your system, just run the standalone .jar file from the command line:
$ java -jar isotscope-0.1.3-standalone.jar
which opens the application in a new window.
License
Copyright © 2018 Jan Wollschläger
Distributed under the Eclipse Public License 2.0.