https://cyana.org/w/index.php?action=history&feed=atom&title=CYANA_Macro%3A_stereoassign 2026-06-04T21:52:09Z Revision history for this page on the wiki MediaWiki 1.45.1 https://cyana.org/w/index.php?title=CYANA_Macro:_stereoassign&diff=5666&oldid=prev 2009-01-29T11:26:59Z

<p>1 revision</p> <p><b>New page</b></p><div><br /> == Parameters ==<br /> <br /> ; selection=&#039;&#039;string&#039;&#039;: (default: &#039;&#039;none&#039;&#039;)<br /> ; tfcut=&#039;&#039;real&#039;&#039;: (default: 0.0)<br /> ; conformations=&#039;&#039;string&#039;&#039;: (default: &#039;&#039;none&#039;&#039;)<br /> <br /> == Description ==<br /> <br /> Tries to find stereospecific assignments by systematic analysis of the<br /> local conformation of a molecular fragment with grid searches. If there<br /> are n pairs of (stereospecificly unassigned) diastereotopic substituents<br /> within the molecular fragment, 2^n grid searches will be performed, one for<br /> each possible combination of stereospecific assignments. If a (connected)<br /> angle selection is specified, then it defines the molecular fragment that<br /> will be analyzed; otherwise, the fragment set in the preceding grid<br /> fragment command will be used. The parameter tfcut has the same meaning as<br /> in the grid search command. Optionally, the total number of allowed<br /> conformations can be stored in a variable with the given name. Grid<br /> searches are restricted to values of the torsion angles given in the<br /> standard grid memory, A, on input. On output, the allowed values of the<br /> torsion angles are again stored in grid memory A.</div>

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