exactsearch
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exactsearch [2012/10/11 22:09] – created rkiss | exactsearch [2013/02/27 14:21] (current) – 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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===== How to use ===== | ===== How to use ===== | ||
+ | Exact searching in mcule is based on [[http:// | ||
- | Full (tautomer dependent): | + | * |
- | InChI=1/ | + | * InChI=1/ |
- | Full (tautomer independent): | + | |
- | InChI=1/ | + | * InChI=1/ |
- | Sp3: | + | |
- | InChI=1/ | + | * InChI=1/ |
- | Sp2: | + | |
- | InChI=1/ | + | * InChI=1/ |
- | Atom graph: | + | |
- | InChI=1/ | + | * InChI=1/ |
- | Heavy atom: | + | |
- | InChI=1/ | + | * InChI=1/ |
- | Formula: | + | |
- | 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 | + | It is also possible to set whether the exact search should be performed |
- | It is also possible to set whether | + | 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” |
- | Accepted stereo configuration type of the target molecules can be specified in the “Stereo type” field. The stereo configuration type (link) of a molecule can be “None” (the molecule does not have any stereocenters), | + | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ |
- | + | ||
- | Queries can be drawn by the molecule sketcher | + | |
===== Results ===== | ===== Results ===== | ||
- | - molecules | + | Molecules |
exactsearch.1349993377.txt.gz · Last modified: 2012/10/11 22:09 by rkiss