Applications of a HOUDINI-based structure elucidation system.

K-P Schulz; A Korytko; M E Munk

doi:10.1021/ci034058j

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Applications of a HOUDINI-based structure elucidation system.

K-P Schulz·A Korytko·M E Munk

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Abstract

SESAMI, a comprehensive program for the elucidation of the structure of complex compounds of carbon, incorporates a structure reduction-based structure genearator (COCOA). Observed limitations with this program in the solution of higher molecular weight unknowns prompted the development of a structure generator (HOUDINI) which embodies a new concept, convergent structure generation. A comparison of the performance of COCOA-based and HOUDINI-based SESAMI using a set of complex, naturally occurring compounds as a test set of unknowns revealed faster execution times and more efficient processing of ambiguous structural information for the latter.

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Algorithms Computer Graphics Magnetic Resonance Spectroscopy Molecular Conformation Molecular Structure Organic Chemicals Software Comparative Study Journal Article Research Support, U.S. Gov't, P.H.S.

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K-P Schulz, A Korytko, M E Munk. Applications of a HOUDINI-based structure elucidation system.. https://doi.org/10.1021/ci034058j

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