MUG '99 -- 13th Daylight User Group Meeting -- 23-26 Feb 1999

Scripting redux: Python meets Daylight

Andrew Dalke
Bioreason, Inc., 309 Johnson Street, Santa Fe, NM 87501


The previous three MUG meetings had talks on scripting the Daylight toolkit. This year will be no exception. The main development language at Bioreason is Python. We have created an object-oriented layer to the toolkit based on Roger Critchlow's DaySWIG program. It lets us rapidly develop new algorithms and quickly integrate the results into our framework for high-throughput screening analysis. In this talk I will discuss the interface design, its effect on development and execution time, and the benefits of using Python as a rapid application development language.


Daylight Chemical Information Systems, Inc.