Restrict the number of solutions
All possible restrictions are entered inside the generator prescription window:
(Take a closer look at this picture in Molgen for OS/2 / Windows /
SUN.)
(Take a closer look at this picture in Molgen for OS/2 / Windows /
SUN.)
Macroatoms provide the most effective constraints. They are groups of
atoms that have to occur in the desired isomers. If several of them are
prescribed, it has to be noted that they must not overlap.
Overlapping substructures are put into a goodlist. The goodlist
acts as a filter after construction. Analogously isomers containing
forbidden substructures may be sieved out by the badlist.
After generation another module, the expander, "blows" the macroatoms up to
their real size and avoids the same isomer occuring twice in the result.
In addition to substructures several further restrictions may be imposed on the
construction process. Currently there are available:
- Restricting to ring-free or ring-containing isomers
- Prescribing the maximal and the minimal size of rings
- Limiting the bond degrees
Next: After the generations, the results are displayed.
