Accession Number : ADA570340


Title :   Discrete Optimization in Chemical Space Reference Manual


Descriptive Note : Interim rept. 2009-2011


Corporate Author : ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE


Personal Author(s) : Rinderspacher, B C


Full Text : http://www.dtic.mil/dtic/tr/fulltext/u2/a570340.pdf


Report Date : Oct 2012


Pagination or Media Count : 413


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.


Descriptors :   *CHEMISTRY , *COMPUTER PROGRAM DOCUMENTATION , APPLICATION PROGRAMMING INTERFACE , MOLECULAR STRUCTURE , OPTIMIZATION , USER MANUALS


Subject Categories : Physical Chemistry
      Computer Programming and Software


Distribution Statement : APPROVED FOR PUBLIC RELEASE