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 cant find any help around (and couldnt 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, Im pretty proud of myself but there is still some tools that would like to implement and if I could, Im 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 youll agree that it is very limited since Im 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, Im 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 cant 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 P.S.: I know that explaining how to code, how to compile, how to add references, and so on, to a non-programmer could be a pain but I would really appreciate a little push forward. Ive always tried to learn by myself, bring innovative ideas and Ive always been fairly good with computers. Thanks again. David Gauthier, M.Sc., MBA Organizational Systems / Systèmes organisationnels E-mail: <mailto:davidgauth...@omegachem.com> davidgauth...@omegachem.com OmegaChemNewColors.jpg INSPIRING YOUR IMAGINATION OmegaChem Inc. 480, Rue Perreault St-Romuald (QC) G6W 7V6 CANADA T: +1-(418) 837-4444 - F: +1-(418) 837-5196 <http://www.omegachem.com/> www.omegachem.com cid:image002.png@01CBD259.8B77AEF0Please consider the environment before printing this e-mail CONFIDENTIALITY CAUTION The information contained in this e-mail is intended only for the personal and confidential use of the recipient(s) named above. This message is privileged and confidential. If the reader of this message is not the intended recipient or an employee or agent responsible for delivering it to the intended recipient, you are hereby notified that you have received this document in error and that any review, dissemination, distribution, or copying of this message is strictly prohibited. If you have received this communication in error, please notify us immediately by e-mail, and delete the original message.
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