Discrete Optimization in Chemical Space Reference Manual

Abstract

We present the manual for using the constrained inverse molecular design program. The program uses an object-oriented approach implemented in C++. The manual includes instructions on setting up constrained optimizations of substitutional frameworks and the full application programming interface (API) necessary for extending and developing new capabilities.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 2012
Accession Number
ADA570340

Entities

People

  • B. C. Rinderspacher

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • C4I
  • Weapons Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Algebra
  • Algorithms
  • Application Programming Interface
  • Cartesian Coordinates
  • Commutators
  • Computations
  • Computer Programming
  • Connectors
  • Geometry
  • Instructions
  • Linear Algebra
  • Military Research
  • Optimization
  • Sparse Matrix
  • Topology
  • Triangles

Readers

  • Computer Science.
  • Database Systems and Applications
  • Operations Research

Technology Areas

  • Space