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Course Description

This course introduces script writing with SYBYL Programming Language (SPL) and its use in customizing SYBYL. Users use variables and expression generators, and to control the SPL flow through loops, condition statements, and prompts for user input. They will write macros and expression generators, and convert scripts to run in background. Participants will learn to extend the SYBYL interface by creating new dialog boxes, menubar items, and new column types for the molecular spreadsheet.

Who Should Attend

Experienced SYBYL users who want to automate and extend their software's capabilities.

Requirements

Learners should be able to perform the following tasks in SYBYL: open and close a molecular database, add or retrieve a molecule from a database, minimize the energy of a molecule, and select atoms and molecules.  These topics are covered in the course Getting Started with SYBYL-X .

What You Will Learn

  • Create new commands in SYBYL.
  • Extend the SYBYL interface with custom dialog boxes, menubar items, and molecular spreadsheet column types.
  • Automate repetitive tasks in SYBYL.
  • Write scripts that allow user control.
  • Make your scripts easy to use and virtually unbreakable.
  • Record essential information generated by your script, and eliminate undesired output.
  • Direct the flow of your script based on specific conditions.
  • Extract detailed information about objects you are working with in your SYBYL session.
  • Locate and fix errors in your script.
  • Run your scripts while you continue to work interactively in SYBYL.
  • Manage the fundamental building blocks of SPL construction.

Course Topics

Use SPL Components
  • Use Variables
  • Use Expression Generators
Control the SPL Flow
  • Use Loop Structures
  • Use Condition Statements
  • Prompt User for Input
  • Redirect Output
Write Scripts
  • Write Macros
  • Write Expression Generators
  • Exit from Control Structures
  • Debug Scripts
  • Render Scripts "User Friendly"
Run Scripts in Background
  • Convert Macros to Run in Background
Customize SYBYL
  • Create Dialog Boxes
  • Add SYBYL Menubar Items
  • Create SPL Columns

Course Objectives

  1. Set a value for a variable and access user-defined and predefined variables.
  2. Return desired information using an appropriate expression generator.
  3. Complete tasks using open-ended and closed loops.
  4. Execute SPL commands depending on whether a given condition is met.
  5. Prompt user for appropriate input.
  6. Send output from an SPL script to a file, or eliminate it, according to the type of output.
  7. Convert an SPL script to a macro and run the macro in SYBYL.
  8. Create an expression generator that returns desired information.
  9. Exit from a control structure or condition statement in a specified manner.
  10. Annotate an SPL script, add error traps to the script, and return the SYBYL session to its original state before the script was run.
  11. Run an SPL macro in the background, with the same results that it would give interactively.
  12. Create a dialog box with appropriate settings to run an SPL macro.
  13. Add a SYBYL menubar item to run a SPL script.
  14. Define a new column type for a Molecular Spreadsheet.

Modules Used

SYBYL-X

Course Length

2 days

Pricing Information

Tripos, Inc. reserves the right to modify course content at any time without prior notice.

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