CYANA Macro: stereoassign

Parameters

selection=string

(default: none)

tfcut=real

(default: 0.0)

conformations=string

(default: none)

Description

Tries to find stereospecific assignments by systematic analysis of the local conformation of a molecular fragment with grid searches. If there are n pairs of (stereospecificly unassigned) diastereotopic substituents within the molecular fragment, 2^n grid searches will be performed, one for each possible combination of stereospecific assignments. If a (connected) angle selection is specified, then it defines the molecular fragment that will be analyzed; otherwise, the fragment set in the preceding grid fragment command will be used. The parameter tfcut has the same meaning as in the grid search command. Optionally, the total number of allowed conformations can be stored in a variable with the given name. Grid searches are restricted to values of the torsion angles given in the standard grid memory, A, on input. On output, the allowed values of the torsion angles are again stored in grid memory A.