A chemical selection evaluates a set of physical property and molecular structure constraints for a list of chemical candidates. These chemical candidates, their associated physical properties, and the estimation techniques used in the evaluation process are all obtained from the source knowledge base specified in the selection.
Synapse enables you to store the results of a selection back into the source knowledge base. In particular, each candidate's overall distance or selection ranking can be stored as an undesignated property. (See documentation on the Undesignated Data Section for additional information.)
The Chemical Selection Ranking Dialog is used to transfer these results from a selection to the chemical candidates contained in the source knowledge base. The dialog is activated by selecting the Save Chemicals Ranking command from the Chemical Selection Chapter's commands menu.
The dialog will assign a value, either the candidate's distance or rank index, to each candidate's chemical. This value, and an associated reference and comments, will be stored as Undesignated Data.
|Property Name Control: enables you to enter the name of the undesignated property. This property name will be used to create a datum to be stored with each chemical candidate.
|Rank Value Controls: enables you to specify whether the value to be stored is the candiate's overall distance or its index in the list of candidates. (Typically you sort candidates by one or more criteria before you save an indexed ranking.)
|Invalid Limit Control: enables you to select the number of constraints that a candidate may violate. These limits are enabled only if you are saving an indexed ranking.
|Reference Control: the Reference control enables you to enter the identifier of a reference. You can type in a value or use the dropdown list to select a recently entered value. Entering a reference is optional but highly recommended.
|List Button: pressing the List button displays the Reference Selection dialog. This dialog enables you to select the identifier of any reference in the current document. (See the All Entities dialog documentation for more details on selecting references.)
|Comments Control: the Comments control enables you to enter general information to better describe the selected chemical candidate. Entering the date, time, and selection name is often useful.
|Date, Phrase, Set Buttons: these buttons provide standard operations to help you enter comments. Pressing the Date button inserts the current date and time into the comment control. Pressing the Phrase button inserts the stored 'common phrase' into the comment control. Pressing the Set button enables you to change the 'common phrase'. (See documentation on the Set Phrase dialog for details.
|Getting Started using Synapse
|provides a quick tour of Synapse's capabilities including examples of chemical product design.
|Getting Started using Cranium
|provides a quick tour of Cranium's capabilities including a discussion of structure editing.
|Estimating Chemical Properties
|a short video demonstrating how to estimate the physical properties of chemicals using either Synapse or Cranium.
|Estimating Mixture Properties
|a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.