|
|
|
Path:DMax Chemistry Assistant™ specific features > Creating hypotheses |
|
See Creating hypotheses for general information, including details on the advanced parameters.To create a report with hypotheses, select one or more target values from the right panel (here AtLeast3FusedRings, logMutagenicity, and logP), and click the Create button at the bottom.
In the left panel, you find the specific background knowledge components under molecule structure:
Under observations, the properties associated with the molecules are listed. By default these are deselected. If you want to include some or all observations, click next to the desired items. Notice an observations cannot be selected in both the left and right panel (this would lead to circular reasoning where a target value is predicted in terms of itself).
- electron flow: consider conjugated systems and electron donating/accepting groups
- element: the list of elements occurring in this dataset
- moiety: the moieties found in this dataset
- substructure: relationships between moieties
|
© 2002-2007 PharmaDM, NV. All rights reserved.
