exactsearch
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exactsearch [2012/10/11 22:09] – created rkiss | exactsearch [2012/10/15 07:42] – rkiss | ||
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====== Exact search ====== | ====== Exact search ====== | ||
+ | {{: | ||
The primary goal of exact searching is to identify one particular molecule or a set of isomers of the same molecule. | The primary goal of exact searching is to identify one particular molecule or a set of isomers of the same molecule. | ||
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InChI=1/ | InChI=1/ | ||
- | Exact searching in mcule is based on InChI (link). The layered structure of the InChI string allows to make the comparison of the query and the target on different matching levels. Users can choose from the following “Matching level” options: Full, Sp3 configuration, | + | Exact searching in mcule is based on [[http:// |
- | It is also possible to set whether the exact search should be performed on the specific tautomer (and protonation state) specified in the input, or the search should be tautomer (and protonation state) independent (“Tautomer independent” box). | + | It is also possible to set whether the exact search should be performed on the specific tautomer (and protonation state) specified in the input, or the search should be tautomer (and protonation state) independent (**“Tautomer independent”** box). |
- | Accepted stereo configuration type of the target molecules can be specified in the “Stereo type” field. The stereo configuration type (link) | + | Accepted stereo configuration type of the target molecules can be specified in the **“Stereo type”** field. The [[stereonotations|stereo configuration type]] of a molecule can be “None” (the molecule does not have any stereocenters), |
- | Queries can be drawn by the molecule sketcher | + | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ |
===== Results ===== | ===== Results ===== | ||
- | - molecules | + | Molecules |
exactsearch.txt · Last modified: 2013/02/27 14:21 by rkiss