The Case Toolkit is an extensible programming library that provides generalized function optimization in a wide array of coordinate spaces. Case facilitates incorporation of such optimization into other applications, such as SZYBKI, through its multi-layered architecture. High-level functions provide a simple interface to powerful algorithms that handle the details of typical optimizations, such as structure refinement with the MMFF [1]. Low-level functions provide flexibility for dealing with arbitrary optimizers, functions, and coordinate frames.

Key features of the Szybki toolkit include:

• Object-oriented, OEChempatible C++ toolkit; Python on request
• Generalized gradient and non-gradient optimizers for any well-defined function
• Numerous optimization algorithms (Conjugate Gradient, Steepest Decent, etc.); tailored methods
• Adaptors for numerous coordinate frames (Cartesian, internal, Z-matrix, torsion only, etc.)
• Algorithms for protein active site minimization and other template shape minimizations
• Constrained coordinates (fixed atoms or harmonic constraints)
• Potentials incorporated for MMFF94, MMFF94s [1] and Sheffield solvation [2]
• Extensible to any molecular potential or other well-defined function; expansion to other force-fields anticipated
• Includes the SZYBKI application
• Available for commercial development projects
• Support for LINUX, IRIX, Windows, OS X, AIX, HP-UX, Solaris, Tru64UNIX
• 64-bit processing on IRIX, Itanium®2 Linux, PowerPC Linux, AIX, HP-UX and Tru64UNIX

[1] Merck Molecular Force Field: I-V: Halgren, T.A., J. Comp. Chem, 1996, 17, 490-641; VI-VII: Halgren, T.A., J. Comp. Chem, 1999, 20, 720-748.

[2] The Sheffield Solvation Model: Sykes, M., Pickup, B. and Grant, A., In preparation.