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Distances stereoexpand - Revision history
2026-06-05T00:39:37Z
Revision history for this page on the wiki
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https://cyana.org/w/index.php?title=Distances_stereoexpand&diff=3735&oldid=prev
Admin: 1 revision
2009-01-28T18:18:39Z
<p>1 revision</p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 20:18, 28 January 2009</td>
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<tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Parameters ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Parameters ==</div></td></tr>
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https://cyana.org/w/index.php?title=Distances_stereoexpand&diff=2933&oldid=prev
Admin: 1 revision
2009-01-28T18:12:27Z
<p>1 revision</p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 20:12, 28 January 2009</td>
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https://cyana.org/w/index.php?title=Distances_stereoexpand&diff=2121&oldid=prev
Admin: 1 revision
2009-01-28T17:25:56Z
<p>1 revision</p>
<p><b>New page</b></p><div><br />
== Parameters ==<br />
<br />
; selection=''string'': (default: ''none'')<br />
; shrink <br />
<br />
== Description ==<br />
<br />
This command replaces in the distance restraints that match the<br />
selection ''string'' the diastereotopic substitutents that are not<br />
stereospecificly assigned by their corresponding pseudoatoms. By<br />
default, the selection made in the most recent '''distances select'''<br />
command is used, or all distance restraints if no selection has been<br />
made so far.<br />
<br />
If the option '''shrink''' is set, a pseudoatom correction is added to<br />
the upper distance bound. The corrected upper distance bound u is<br />
calculated from the original upper bound u according to the formula<br />
<br />
u''' = (u^-6 + (u + c1)^-6 + (u + c2)^-6 + (u + c1 + c2)^-6)^(-1/6),<br />
<br />
where c1 denotes the distance between the first diatereotopic<br />
substituent and its corresponding pseudoatom, and c2 denotes<br />
the distance between the second diatereotopic substituent and its<br />
corresponding pseudoatom. If the first or the second atom involved in<br />
the restraint are not diastereotopic substitutents, or stereospecificly<br />
assigned, then the corresponding terms that involve c1 and c2 are<br />
omitted from the sum in the formula for u'''.</div>
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