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]
