Summary: Use the Structure tab to select one or more search parameters to filter the information in a library or project. These parameters can include both structure and non-structure data.
Clicking a link will scroll the page to the relevant section.
Search by Structure
- Click the structure box to open the Pipette Sketcher tool (or a third-party sketcher tool that is compatible with ScienceCloud, such as AccelrysDraw).
Pipette Sketcher when it first opens before structures are added:
- Enter a structure by doing one of the following:
- Drag and drop a previously created .mol file into Pipette Sketcher.
- Draw a structure in the sketcher tool.
Pipette Sketcher after a .mol file is added:
- Click Transfer to return the structure to the structure box in Structure tab.
- Select one of the following Search Types:
|None||Even if a structure is displayed in the box, a search will not be performed on a structure if this option is selected.
Note: This is the default setting used when the structure box is blank.
|Sub-structure||Searches structures that match the substructure drawn in the box.
Note: This is the default setting when the box contains a structure.
|Exact Match||Performs a search for a structure that exactly matches the structure drawn in the box.|
Bases the search on the physical resemblance to the substrate molecules in the structure box.
Selected structure to use in the search:
- Click Submit Search. The search results are displayed in the Results tab and should look something like this:
Results tab for a substructure search:
Search Using an External List
A search can be performed on the following kinds of information:
- Compound IDs
- Batch numbers
- External IDs
- Storage IDs
- Shipping IDs
To perform a search using an external list:
- Create and save a list of valid identifiers in a text file.
- Select an External List type from the dropdown, based on the ones described above (Compound ID, Batch Number, etc.).
- Click Browse and select the text file to upload and use with the search.
Setting up a search using an external list:
Tip: Only one type of identifier can be used in a single list. For example, do not combine Compound IDs and External IDs in the same file.
Search Using Non-Structure Parameters
- Fill in the appropriate fields (described in the table below) with criteria based on the desired outcome of the search.
Non-Structure Search Fields
A wildcard (%) can be used when searching a container or well.
|Location||Lab 400||Sample location. A wildcard (%) can be used with this option.|
|Name of the chemist the batch was shipped to (must be a valid ScienceCloud user).|
Use the calendar feature to automatically select a date. Or manually enter a date in the format DD-MMM-YYYY.
Use the between option to indicate a date range (select a Start Date and End Date with this option).
|A wildcard (%) can be used when searching for a list of Compound IDs, Batch Numbers, and External IDs matching a certain prefix, middle, or suffix value.|
|Name of chemist who provided the compound batch.|
|Batch Comment||%SALT%||Use the wildcard (%) to return results with a partial match.|
|Molecular Weight||< 350||
Quantity Unit options (unit for describing search quantity):
|Purity||between 80 – 90 (inclusive)|
Example search using non-structure search parameters: