Dear Charlie, On Thu, Mar 12, 2009 at 2:13 PM, charlie zhu <[email protected]> wrote: > > It is not so hard to accomplish this. I have written a Python script > with RDKit to parse SDF file and generate PNG files, win32com.client > is used to handle Excel file. The script converts the first 10 > molecules of the PDF file \RDKit\Data\NCI\first_200.props.sdf shipped > with RDKit. > > In fact, there exist utilities to manipulate Excel inside RDKit in the > directory \RDKit\Python\Excel
Indeed there is. The general process of putting things into Excel is something I know (or at least I knew ;-), I wasn't up on how to do images, which is quite cool; your example produces nice output. The thing I don't know how to do, and that I suspect would be considerably more effort, but that would also be very cool, would be to add chemistry functionality to Excel (like what chemfinder for Excel does). What would be also be nice is to have a script like the one Charlie has written that puts the molecule pictures and data into OpenOffice; that would open it up to different platforms. Anyone out there familiar with this? > My code can work but is not well organized. Could you point me the way > to commit the code to RDKit project. I will carefully refine it. What I would suggest is the following: Charlie, if you're willing I'm happy to include the (ready to release) code in the RDKit distribution under the Projects directory. Since I don't think I can give you write access to a single directory of the svn repository, I'd suggest we could do "community" iterations on the code by having you upload it to pastebin (www.pastebin.com). We can all comment on it there. When you're happy with it, I will check it into the main repository. Another possibility would be for me to create an RDKit-contrib project on google-code; I'd be comfortable giving broader write access to that. Any votes or suggestions? > As I asked originally in this post, if I can run GUI tools as > SDFViewer, then I can view SDF easily. Moreover the feature of > exporting SDF to structure pictures embedded Excel, I can easily hand > out products list to doctors and customers served by me. Not everybody > can purchase commercial software as ChemDraw and this is meaningful > for forks like me. As I said, getting SDView fully ported is on my list of things to do. I hope to find the time sometime in the next few months. -greg
