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search [2013/02/26 15:55] – rkiss | search [2013/02/26 16:09] – [How to use] rkiss | ||
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This interface was designed to quickly search the [[purchasable|Purchasable compounds collection]] of the mcule database. | This interface was designed to quickly search the [[purchasable|Purchasable compounds collection]] of the mcule database. | ||
- | The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, SMILES strings or InChIs. | + | The query molecule can be specified by the [[sketcher|Drawer]] or by entering mcule IDs, [[http:// |
- | The following search types are available | + | The following search types are available: |
- | **[[similaritysearch|Similarity]]** can retrieve close analogs of a query molecule (e.g. an [[http:// | + | **[[similaritysearch|Similarity |
- | **[[substructuresearch|Substructure]]** can be used to find all molecules that contain a specific substructure (e.g. the main scaffold of a reference ligand). | + | **[[substructuresearch|Substructure |
- | **[[exactsearch|Exact]]** can be useful when looking for a specific | + | **[[exactsearch|Exact |
+ | ==== Results ==== | ||
- | Queries can be drawn by the [[sketcher|molecule sketcher]], which can be hidden and reopened by clicking on the “Hide/ | + | * Molecules satisfying search criteria |
+ | In case of [[similaritysearch|similarity searching]]: | ||
+ | * Tanimoto coefficient showing | ||
+ | * Hits will be ordered by similarity score | ||
- | You can select on which [[collmanagement|collection]] the search | + | For queries submitted by Find Chemicals Single a maximum of 1000 hits will be displayed. If you would like to get more than 1000 hits, you can use the Workflow Builder with the. Please note however, |
- | + | ||
- | The “Maximum hits” field is set to 1,000 by default. If you don't want to limit the number of results, you can delete | + |
search.txt · Last modified: 2013/10/10 16:05 by flack