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November 5, 1996
T. Wieland
MOLGEN - automatic structure elucidation in chemistry
OUT NOW: MOLGEN 3.5
with new features and 32bit power for Windows NT 4.0 and Windows 95
The program system MOLGEN is devoted to the computation of all structural formulae (= connectivity isomers) that correspond to a prescribed molecular formula together with optional further conditions (e.g. prescribed and forbidden substructures). MOLGEN provides an efficient, portable and inexpensive tool for molecular structure elucidation in science and education.
The system consists of several components:
- A generator for connectivity isomers
- A graphical molecule editor
and 2D-display
- A display for 3D-placements using an energy optimization, and
- A generator for all configurational isomers.
MOLGEN serves as the mathematical heart of a program system for automatic molecular structure elucidation, since it provides all mathematically possible candidates that agree with a given set of chemical data. It provides the most capable algorithms due to the recent development of theory and hardware even on a PC.
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