Introduction

Four tutorials are included which guide the user through examples of each of the main tasks available in vROCS. A fifth tutorial illustrates setting up a simple run via the ROCS command line interface. The aim of providing these tutorials is to familiarize the user with the steps required to complete each task and give an understanding of what the task involves. More detailed background information on any of the options or dialogs is available in the Usage sections of this manual. Each tutorial is designed to stand alone so the user can choose which bets fits his/her current research needs. We encourage the user to run the tutorials initially and thereafter they can be used as a guide for your own experiments.

Data files for these tutorials are located in the directory OPENEYE_DIR/data/vrocs where OPENEYE_DIR refers to the top level OpenEye installation directory. A versioned ROCS directory in C:\Program Files (x86)\ is default on Windows. The data and documentation directories are easily accessible in OSX distributions as standalone folders in the package. This directory contains four sub-directories:

• The files for Build/edit a query using the Wizard are in the sub-directory wizard

• The files for Build/edit a query manually are in the sub-directory edit

• The files for Perform a ROCS validation run are in the sub-directory validation

• The files for Perform a simple ROCS run and Perform a ROCS run from the command line are in the sub-directory simple