Differences

This shows you the differences between two versions of the page.

--- structurelevels [2012/10/15 12:33] – sanmark
+++ structurelevels [2012/10/15 12:50] – sanmark
@@ Line 3: / Line 3: @@
 In the mcule database chemical structures can be described in three structure specification levels: conformers, structures and compounds.
-//**Conformers**// have a fully specified 3D structure including the position of all hydrogens. They are in a fixed tautomeric and protonation state, and they have a known absolute [[stereonotations|stereo configuration]] (as reflected in the geometry).
+//**Conformers**// have a fully specified 3D structure including the position of all hydrogens. They are in a fixed [[http://en.wikipedia.org/wiki/Tautomer|tautomeric]] and protonation state, and they have a known absolute [[stereonotations|stereo configuration]] (as reflected in the geometry).
 //**Structures**// refer to molecular structures representing a fixed tautomeric and protonation state as reflected by the 2D structural formula. They can have a fully defined or a partially or fully unknown/undefined [[stereonotations|stereo configuration]].
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 //Compounds// can have more symmetries than //structures//. In //compounds// neither the number of hydrogens nor the position of some hydrogens are fixed. A //compound// can represent all realistic tautomeric and protonation states (//structures//). Therefore those asymmetry centers that are present only in one potential //structure// (tautomer and protonation state) are not treated as stereogenic at the //compound level//. Similarly, some cis-trans bonds found a //structure// might be missing from the corresponding //compound//.