The stereoisomer generator
MOLGEN is not only capable of producing constitutional isomers; even the
calculation of all configurational isomers is provided - of course -
complete and redundancy-free.
Many effects are considered:
- Asymmetrical tetravalent atoms, even in rings
- cis/trans-isomerism at double bonds
- Spirans
- Chiral and diastereomer allenes
For the generation of the stereoisomers a mathematical (group-theoretic)
algorithm is used basing on the connectivity of the molecule. For the display
of isomers via MOLVIEW,
spatial realizations are computed out of a
reference placement using geometrical transformations. Since this cannot always
be calculated in an exact and easy way, the user may afterwards run the energy
optimizer again.
Furthermore the stereocenters can be displayed together with their R/S-
or cis/trans-descriptors, respectively. The constructed isomers may
be saved for later use.
Next: See also the new features in MOLGEN 3.5.