A chemical selection uses physical property and molecular structure constraints to select and rank chemicals from a source knowledge base. The Chemical Selection dialog uses these inputs from the current chemical selection to evaluate candidate chemicals and display results.
The Selection Dialog is activted by selecting the Select Chemicals command from the Chemical Selection Chapter's commands menu.
The dialog enables you to start and view the progress of a chemical selection. The dialog diplays constraints, candidate properties, a list of processed candidates, and each candidate's molecular structure.
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Constraint Bar Graphs: the results of applying each constraint to candidates are reported in a bar graph. Results are reported sequentially. Thus, the first bar graph shows the results of applying the first constraint to candiates. The second bar graph shows the results of applying the second constraint to those candidates that satisfied the first constraint. See below for additional details. |
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Bar Graphs Scale Control: moving the scale control to the left or right either decreases or increases the scale of the bar graphs. It is often useful to increase the scale to examine regions of the graph in which only a few values occur. |
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Constraint Profile Graphs: each valid candidate's constraint values are plotted on a set of profile graphs. Note that only the constraint values of completely valid candidates are graphed. See below for additional details. |
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Progress Bar Control: displays a graphical measure of progress. Note that the time needed to evaluate each candidate is not neccessarily equal. Some candidates take more time to evaluate than others. Thus, although the progress bar provides information on how many more candidates still need to be evaluated, it is not always a good measure of the amount of time needed to complete the selection. |
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Count Control: displays the index of the candidate currently being evaluated and the total number of candidates. |
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Valid Candidates Control: displays the number of valid candidates currently found. |
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Candidates Control: displays each of the candiates in the current selection, i.e., all the chemicals in the source knowledge base. The table displays the candidate's name, number of invalid constraints, and the candidate's overall distance. Once the selection has completed, selecting one candidate in the table enables the dialog's Detail button and selecting more than one candidate enables the dialog's Sort button. |
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Selected Candiate Control: displays the name of the currently selected candidate, or the name of the first selected candidate if multiple candidates are selected. |
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Molecular Strucure Control: displays the molecular structure of the currently selected candidate. |
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Start Button: pressing this button begins the selection process. Candidates are retrieved from the source knowledge base, their properties retrieved or estimated, and these values used to evaluate each selection constraint. |
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Stop Button: pressing this button stops the selection process. At times, you may have to wait a few seconds for Synapse to finish a calculation before it responds to the Stop command. |
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Select All Button: selects all the displayed candidates. Selecting all candidates is useful when sorting candidates. |
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Sort Button: the dialog's Sort button will be enabled if two or more candidates table rows are selected. Pressing the Sort button will activate the Sort Attribute dialog. This dialog enables you to sort candidates in ascending or descending order by the selected attribute. |
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Detail Button: activates the Chemical Candidate Detail Dialog which shows the candidate's constraint values, structure, name, and comments. |
A bar graph displays the constraint values for a set of candidates. The bar graph displays the constraints' name, percent validity, and a histogram containing nine central bars and two limit bars.
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Constraint Name: the constraint's name is displayed in the graph's upper left corner. The name is either a function name or a 'functional form' depending upon how the constraint was entered. |
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Valid Percentage: the percentage of candidates that satisfied this constraint is displayed at the graph's center top as a percentage. |
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Center Green Bar Region: the graph displays the constraint's goal value at the center of its axis. The three central green bars record candidates whose values are within the minimum and maximum constraint limits. |
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Left Red Bar Region: the graph defines the
left red bar region by subtracting the width of the
valid constraint region from the minimum constraint
value. In equation form this region includes values:
from {MAX - (MAX - MIN)} to MIN |
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Right Red Bar Region: the graph defines the
right red bar region by adding the width of the
valid constraint region to the maximum constraint
value. In equation form this region includes values:
from MAX to {MAX + (MAX - MIN)} |
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Lower Red Bar: the graph allocates any value less than the lower limit of the left red bar region minimum to the lower red bar. |
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Upper Red Bar: the graph allocates any value greater than the uppper limit of the right red bar region maximum to the upper red bar. |
A profile graph contains a single axis representing the results of evaluating a single design constraint. Thus, the results of evaluating each candidate generate a point on each profile graph axis. These points are connected by lines to facilitate visualization.
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Constraint Name: the constraint's name is displayed on the upper left of each profile axis. The name is either a function name or a 'functional form' depending upon how the constraint was entered. |
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Blue Diamond: the blue diamond corresponds to the constraint's goal value. |
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Minimum Value: the left number corresponds to the constraint's minimum limit. |
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Maximum Value: the left number corresponds to the constraint's maximum limit. |
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Candidate Curve: lines connecte each candidate's constraint values are drawn through each of the graph's axes. |
| Topic | Description |
|---|---|
| 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. |