I figured integrating PaDEL with our program to calculate e-states is not that
difficult. If anyone is interested it is a matter of adding
libPaDEL-Descriptor.jar to your project and writing a couple of lines.
________________________________
From: lochana menikarachchi <locha...@yahoo.com>
To: "cdk-user@lists.sourceforge.net" <cdk-user@lists.sourceforge.net>
Sent: Wednesday, May 16, 2012 8:59 AM
Subject: [Cdk-user] Padel_Estate_Descriptors
Hi All,
Is there new developments in porting Padel descriptors to CDK? We rely on
Molconn E-State descriptors for some QSPR models in our program MolFInd (to be
released soon)
The major limitation for us to make the program completely free
is unavailability of Estate descriptors in CDK. It seems Padel already has
these but it is very difficult to integrate Padel with our program ( I have no
clue how to do this..)
I would appreciate it very much if these descriptors are a part of CDK.
Thanks.
Lochana
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