PyShape, PyZap, and OEJava The State of Toolkits at OpenEye

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PyShape, PyZap, and OEJava The State of
Toolkits at OpenEye

• Bob Tolbert

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History

• oe_fizz
• C, int handles
• OELib
• C
• OEChem
• C
• OEFizzChem
• C glue between oe_fizz and OEChem

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oe_fizz

• Shape
• Zap
• Grids
• Surfaces
• Molecules

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Hierarchy - then
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Hierarchy - now
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Hierarchy - future
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Impact

• Future releases of Shape and Zap will be C
• Both will include Python (and Java) versions as
  well
• Enables better compatibility for Omega, QuacPac,
  and Szybki toolkits, as well as Python versions
  of each

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Why Java

• Why not?
• Java OEChem - beta based on v1.3.2
• Future OEChem releases will include Java along
  with C and Python

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Where Java?

• Server-side (JSP)
• Applications
• Java Web Start
• But not Applets
• Native libraries required

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Which Java?

• In theory, any platform that has OEChem and a Sun
  JDK
• Initial versions
• Windows, OS X, Linux
• JVM Versions
• 1.4.2 vs. 1.5
• Sun vs. ???

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Java - OEChem features

• OEChem C API
• Few objects, many free functions
• Java and C-like iterators
• Examples like PyOEChem
• C operators mapped to functions
• operator bool() -gt IsValid()
• operator() -gt call()

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Availability

• Beta release - mid March
• Final release - May
• Platforms and JVMs
• Give me your input