The first product of the ChemSharp project is now available to the public. The CSInChI library allows programmers to call the IUPAC InChI library from CLR languages. It is compatible with Iron Python as well although Python programmers should read up on how IPy handles value types and using the clr.Reference class with methods that take out and ref parameters.
CSInChI is designed as a stand alone library which is used by ChemSharp but not dependent on the rest of the project.
This is a beta release so it's a little rough and people should expect that breaking changes may be made between now and the eventual 1.0 release. Using the default constructors of the structs and then initalizing the fields will be the best way to ensure compatibility with future releases.
The next few posts will contain examples of how to use this library. More examples are included in the documentation.
CSInChI can be downloaded from this link.
Questions and comments can be directed either to me or to the CSInChI mailing list at chemsharp-csinchi@lists.sourceforge.net
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csinchi still generates the old inchi key. Is it planned to migrate to the new libstdinchi.dll?
InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H
Old:
InChIKey=VZXPDPZARILFQX-FZOZFQFYCL
New (from http://inchi.info/converter_en.html):
InChIKey=VZXPDPZARILFQX-UHFFFAOYSA-N
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