CCL: ROCS: Openeye software

[Ben Ellingson <ben^eyesopen.com>]

Hi Vinod,

It sounds like you want to use the '-opt false' option or perhaps '-scoreonly' which adjusts additional parameters.  If you want to rank by just color, you can use '-rankby ColorTanimoto' or one of the other color options.  Command line help is available with the '--help' option.  For example, you can use 'rocs --help all' to see all of the available options with brief descriptions or 'rocs --help defaults' to see the default values for parameters.  Detailed help can be seen by passing in a specific parameter, such as 'rocs --help opt'.

This would be an excellent question to post on the public forums that OpenEye runs at http://hivemind.eyesopen.com.  If you have additional questions or would like additional information related to this question, I would encourage you to post there.

Best regards,

Ben 

(Lead ROCS developer)

From: <Kasam>, "<Vinod vkasam>", ",coh.org" <owner-chemistry]![ccl.net>
Reply-To: CCL Subscribers <chemistry]![ccl.net>
Date: Sunday, March 3, 2013 9:03 PM
To: Ben Ellingson <ben]![eyesopen.com>
Subject: CCL: ROCS: Openeye software

http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">

Hi Everyone

 

I want to use ROCS software of openeye software to compare a query molecule to database of compounds(conformations), WITHOUT ALIGNING THE DATABASE COMPOUNDS TO THE QUERY COMPOUND, using color score in ROCS. The purpose is to compare the chemical features between query compounds and database compounds.

 

Does anyone help with the ROCS syntax in this regard.

 

Thank you,

 

Vinod Kasam

Email: vkasam++coh.org

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