Name: Expanded Collection of Sketcher Components

Author: Ian Kerman

Version: 1.0

Created: 12/2010

Purpose: This unofficial "collection" of components extends the capabilities of Pipeline Pilot to allow interactive editing of molecules. The Sketcher included with Pipeline Pilot is the ISISDraw Sketcher which allows a user to draw a new molecule and put it in a pipeline. This collection adds a Sketcher from File, allowing the user to start drawing with a specified file, and a Sketcher from Molecule which allows the user to edit a molecule in the middle of a Pipeline instead of only at the beginning. The Sketcher tools have also been expanded to allow the use of ChemDraw in addition to ISISDraw.

Requirements:

Pipeline Pilot 7.5 or later
Chemistry Collection

ISIS/Symyx/AccelrysDraw and/or ChemDraw

O/S: Windows and Linux

Known Limitations:

1. The "from File" sketchers only read in one file and one molecule from a file.

2. The "from File" sketchers do not keep attributes stored in the file for the molecule.

3. The "from Molecule" sketchers only allow you to edit one molecule at a time, requiring you to close the sketcher program inbetween each molecule.

Contents:

ISISDraw Sketcher from File.xml

ISISDraw Sketcher from Molecule.xml

ChemDraw Sketcher.xml

ChemDraw Sketcher from File.xml

ChemDraw Sketcher from Molecule.xml

SketcherComponentsDemoProtocol.xml

Installation:

1. Unzip the archive.
2. Import the Sketcher components into your user or components tab in the Pipeline Pilot client by dragging and dropping it in the Explorer window.

3. If using the ChemDraw Sketchers, modify the default ChemDraw Location parameter and save the components back to your tab.

4. Import the SketcherComponentsDemoProtocol.xml into your user tab..
5. Open the SketcherComponentsDemoProtocol protocol.

6. Enable the pipelines that you want to demo.
7. Run the protocol.