(in $DY_ROOT/contrib/src/c/transform)
What it does:
Uses transform objects to generate combinatorial mixtures of molecules.
- As input takes sets of molecules and generic reactions using the
MTZ language (For examples, see: UGI and
diels-alder).
- Applies the generic reactions to the sets of molecules combinatorially
to generate specific reactions.
-
Extracts and keeps the sets of molecules generated.
-
Outputs a unique set of molecules generated.
What it illustrates:
-
Use of transform objects.
-
Suggests a representation for mixtures.