Molgen 5.0, A Molecular Structure Generator

Ralf Gugisch,Adalbert Kerber,Axel Kohnert,Reinhard Laue,Markus Meringer,Christoph Ruecker,Alfred Wassermann

ADVANCES IN MATHEMATICAL CHEMISTRY AND APPLICATIONS, VOL 1（2015）

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摘要

MOLGEN 5. x combines the efficiency of the molecular generator MOLGEN 3.5 and the flexibility of MOLGEN 4. x. To achieve this, the software was reimplemented based on a totally new concept. The most visible new features are fuzzy molecular formula input and explicit use of atom state patterns. We describe the version MOLGEN 5.0 of this new series.

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关键词

MOLGEN,structure generation,fuzzy molecular formula,atom state pattern,molecular graph,goodlist,badlist,backtracking,diophantine equation,orderly generation,molecular libraries,connectivity isomers,constitutions,molecular structure elucidation,substructure restriction,aromaticity detection

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