Hi Sridhar,
congrats on getting things working. One more comment - maybe you want to
post these kind of questions rather in the discuss than the devel list. It
is much more populated and you will for sure get replies quicker.
Cheers
Nik
Eddie Cao <cao.yi...@gmail.com>
10/19/2010 11:49 PM
To
sridhar.kuntamukk...@thomsonreuters.com
cc
rdkit-de...@lists.sourceforge.net
Subject
Re: [Rdkit-devel] How to build the RDKit?
Hi Sridhar,
Congratulations! If from rdkit import Chem gives you >>>, then it is very
good sign that things are all in place.
To load molecules from Oracle database, you need a database connector
called cx_Oracle. After installing this module, you will be able to send
SQL statement to Oracle to retrieve molecule SMILES or SDF, depending on
how molecules are stored in your database. You might need to consult your
database administrator.
To download cx_Oracle: http://cx-oracle.sourceforge.net/
For a simple example about how to use it:
http://wiki.oracle.com/page/Python
Check Section 14 of the Getting Started in Python Guide for a complete
list of descriptors you can calculate using RDKit:
http://rdkit.org/GettingStartedInPython.pdf
Regards,
Eddie
On Oct 19, 2010, at 2:31 PM, sridhar.kuntamukk...@thomsonreuters.com
wrote:
Hi Nik,
Looks like I had a version issue with the RDkit I downloaded. I needed
Q22010_1 for Python2.5 but I downloaded Q22009_1 in which, it was looking
for Python2.5 (hardcoded path from one of the libs, looked like) when I
ran the test command (hence I downloaded and installed Python2.5 and
removed 2.6).
Now that I have a clean install of Py2.5 and fresh download of RDkit
Q22010_1 for Py2.5, the test command ran well and passed the test.
I just have to go to the next step.
I need to create molLogP, NumHAcceptors, NumHDonors etc.. values for a
given molecule.
My molecules are actually stored in an Oracle DB.
So, Where do I begin?
I just got your other mail. The install is set and OK now as it seems.
I ran the command ?from rdkit import Chem? from the command-line and it
put me back to the >>> prompt, no add?l msgs.
As for sending to the whole group, it was an honest mistake. I just
clicked ?Reply?. Some other lists that I subscribed to, send to the list
automagically. I realized my mistake when I didn?t receive the mail back
to me and fixed it in this one.
Regards,
Sridhar
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