Hi Greg, 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 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. 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. And thanks to Andrew, file and urls you have sent to me are delicate and useful. Best Wishes, Charlie On Thu, Mar 12, 2009 at 7:48 AM, Andrew Dalke <[email protected]> wrote: > On Mar 11, 2009, at 11:47 AM, Greg Landrum commented on Charlie Zhu: >>> Perhaps a converter >>> from SDF to Excel data table with properties and structure graphs is >>> needed by many one include me. >> >> That would indeed be something interesting. My gut tells me that it >> wouldn't be particularly easy, but I haven't done windows COM >> programming in years, so things may have changed. If you start >> thinking about this and have questions, please send them to the list. > > I did some work recently using Python via COM to drive Excel. It > wasn't all that hard. I've sent the PDFs from my training class > to Greg and Charlie. I figured it was too big for the list. > > > ObPlug: my next training class will be in Leipzig on 27-29 April. > > This course will cover: > > Day 1: overview of Python and OEChem, > Day 2: plotting with matplotlib, communicating with Excel, > XML processing, calling command-line programs with subprocess, > numeric computing with NumPy and R. > Day 3: SQL databases and web development with Django. > > More details at http://dalkescientific.com/training/ . > However, it is OEChem based and not RDKit based. > > > >> > > Andrew > [email protected] > > > > ------------------------------------------------------------------------------ > Apps built with the Adobe(R) Flex(R) framework and Flex Builder(TM) are > powering Web 2.0 with engaging, cross-platform capabilities. Quickly and > easily build your RIAs with Flex Builder, the Eclipse(TM)based development > software that enables intelligent coding and step-through debugging. > Download the free 60 day trial. http://p.sf.net/sfu/www-adobe-com > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
Test.xls
Description: MS-Excel spreadsheet
