From: Noel O'B. <no...@ca...> - 2006-03-15 10:19:00
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How is the API used for multiple molecule conversion? A typical use case for cheminformaticians is manipulating SD files. For example, I want (1) to read in an .SD file containing ~1 million molecules (let's pretend I work in big pharma) (2) to add a field containing the molecular weight (3) to write out a new .SD file with the new field Could you give me a few pointers on using .SD files in this way? It seems that OBConversion.ReadFile(OBMolecule) just reads in the first molecule, and I cannot see a way of iterating over the molecules. Regards, Noel |