MOLGEN, a generator of connectivity isomers and stereoisomers
MOLGEN, a generator of
connectivity isomers and stereoisomers for
molecular structure elucidation
C. Benecke, R. Grund, R. Hohberger, A. Kerber, R. Laue, Th. Wieland
The structure generator MOLGEN produces all the molecular graphs that
correspond to a given chemical formula and
(optionally) prescribed and forbidden substructures as well as further
optional conditions like intervals for possible ring sizes, hybridization of
carbon atoms (not completely implemented) etc.
It does this in a fast and redundancy free
way, which seems, to our knowledge, to be more efficient than all the other
molecular generators known (see  for introductions to various
Afterwards these molecular graphs can be displayed on the computer
screen, 3D-placements of them (using an energy model) can be computed, and
the stereo isomers can be calculated and visualized basing on this placement.
Therefore, this generator serves very well as the mathematical core of
computer packages for molecular structure elucidation. Moreover, it can
easily be used for demonstrations in chemical education. MOLGEN developed from
MOLGRAPH which was introduced in .
In contrast to MOLGRAPH it has a much wider range of application
since it does not need a catalog of precomputed cyclic substructures.
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