Discrete Optimization in Chemical Space Reference Manual

Report No. ARL-TR-6202
Authors: B. C. Rinderspacher
Date/Pages: October 2012; 413 pages
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.
Distribution: Approved for public release
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Last Update / Reviewed: October 1, 2012