Re: [Rdkit-devel] How to build the RDKit?

[Eddie C. <cao...@gm...>]

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, sri...@th... 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
>