This project was inspired existing cheminformatics APIs such as the CDK, Marvin, and Frowns. The goal of the project is to produce a full featured cheminfo api for the .Net framework. Early stage dev will focus on data structures and classes for file io.
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File released: /CSInChI/CSInChI_0.5/CSInChI_0.5.zip
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CSInChI CSInChI_0.5 file released: CSInChI_0.5.zip
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The first rough class outlines are in the repository. The basic ChemicalStructure object does not contain bonds. A Molecule object is a ChemicalStructure which contains bond data. In the vecmath namespace, currently the Tuple3D objects are classes. They will be rewritten as strucs in the near future. Any input on the design is welcome. Please remember that this is a very rough draft of the core classes.
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Coming Soon
The rough draft of the core classes is almost done. If I have the free time the first files should be added to the repository by sat.
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