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Path:DMax Chemistry Assistant™ specific features > Start up dialog > Create a new session > Select molecule data > Prioritize |
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To prioritize (i.e., rank) the imported molecules, you can select a filter based on hypotheses created in previous sessions (see Creating hypotheses).
To activate prioritization, you have to:
- Select the Select top checkbox.
- Choose input, i.e., the source of the prioritized molecules:
- the SDfile specified under the first :w! tab Select SDfile (see Select molecule data); or
- molecules from another session (choose one from the drop down box)
- Specify the filter:
- Select the session from which you want to use the reports with hypotheses;
- Select one of the reports associated with the selected session; if none are listed, you may want to create one first (see Creating hypotheses);
- Select one of the target variables addressed in the selected report
Optionally, you could:
- select checkbox allow more in case of ties to include some extra cases with scores equal to the molecule ranked at the bottom;
- modify the default sizes (i.e, 1000) of the main ranked list and the overflow list.
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