Hi David, I was hoping someone else might respond as I'm not really familiar with Asp.NET (if you have a choice, I'd recommend Django as you can access Open Babel easily from Python).
What is the specific problem? Do you get an error message when you try to import the OBDotNet assembly in Asp.NET? I note in passing that the OB release is all 32-bit (as is the .NET assembly) which may cause some problems if linking with 64-bit assemblies. It's fairly easily to point out the relevant API commands that you need to calculate the molecular weight and so forth, but if I understand correctly, your problem is more of a technical one...? - Noel On 6 December 2011 19:58, David Gauthier <davidgauth...@omegachem.com> wrote: > Sorry for the HTML. Here it is in plain text. > > Good morning, > I am writing in regards to OBDotNet and the whole OpenBabel family tools. > > First of all, I am not a computer programmer, but since I can't find any > help around (and couldn't find any clear answers on the web), I am taking > the chance to writing to you. I have a master degree in chemistry and > working and found myself climbing up the ladder at work by providing new > informatics tools to the whole company. I developed several databases and > doing my best to help the chemists but more importantly to use the various > chemical information through the whole business. I started by developing MS > Access database; then splitted them in front and back end; I then moved my > back end databases to SQL and recently to move my Access front end to aspx > (C#) forms. So far, I'm pretty proud of myself but there is still some tools > that would like to implement and if I could, I'm sure I could provide much > more useful tools to our company. > > So far, I was using ChemDraw to draw molecule and paste them in my SQL > database. Works OK, but you'll agree that it is very limited since I'm using > OLE objects and databases end up pretty bulky. With my aspx (C#) forms, and > with the help of Peter Ertl from Novartis, was able to put his Java > Molecular Editor to my forms and then save JME Strings and SMILES to my > databases. However, and that is where I need help, I would like to find a > way to write data such as Molecular Formula and Molecular Weight > automatically when the chemists draw their molecules. Moreover, I would > sometimes need to convert data to other formats (such as MOL, Unique SMILES, > and more). For all that, I'm pretty sure that OpenBabel is the tool of > choice. I tried to use all your documentation available on the web but I > believe that I can't go further without help. I was able to install OBDotNet > and run your Example.cs file (and then Example.exe file) on Dos prompt by > following http://openbabel.org/docs/dev/UseTheLibrary/CSharp.html > > I am coding my aspx (C#) pages with Microsoft Visual Web Developer 2008 > Express Edition and running on Windows XP. Is it possible to implement > OBDotNet functions within my pages ? How can I do that ? > > Thank you > > David Gauthier > > > ------------------------------------------------------------------------------ > Cloud Services Checklist: Pricing and Packaging Optimization > This white paper is intended to serve as a reference, checklist and point of > discussion for anyone considering optimizing the pricing and packaging model > of a cloud services business. Read Now! > http://www.accelacomm.com/jaw/sfnl/114/51491232/ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
