OK C# fans, I've been a little lax in posting here (alright, more than a little) so I'm pleased to be able to announce the the first release of the OBDotNet, a set of swig generated C# bindings for the OpenBabel cheminformatics toolkit. Developed by yours truly in conjunction with Noel O'Boyle (his always interesting OBlog is linked on the right hand side) this represents the first open source cheminformatics option for the .Net framework.
Interested parties can download it at here.
2 comments:
I'm encountering "an unhandled Win32 exception occured" when running the following:
OBConversion conv = new OBConversion();
conv.SetInAndOutFormats("sdf","fpt");
OBMol mol = new OBMol();
if (conv.ReadString(mol, sdf))
{
string fptStr = conv.WriteString(mol);
}
conv.ReadString(mol, sdf) works fine, but I can't get the output. Am I missing something?
Thanks
Ian, your code should work fine. Can you give me a little more detail on the exception? Also, if you post your question to the OpenBabel scripting mailing list Noel and the others will see it also and you may get a faster response.
-Matt
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