HASL Model Dialog Box

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Activity Data Column

field

Enter the column number from the currently open table where the Activity Data for the molecule set can be found.

HASL Column

field

Enter the column number from the currently open table where the molecule lattice HASL results for the molecule set can be found.

HASL Creation: Iterations

field

Enter the number of iterations to be performed in converging the HASL model. The convergence will conclude when either the number of iterations has been reached or model error is less than Error Limit.

HASL Creation: Error Limit

field

Enter the minimum error threshold for the HASL model creation. The convergence will conclude when either the number of iterations has been reached or model error is less than Error Limit.

HASL Model File

field and push button

Identify the HASL model (.hsl) file that you are using for this run. The .hsl file maintains records of the associated parameters and filenames for the model. If you are proceeding in sequence from the creation of the molecular HASL lattices through model creation and molecule prediction, this parameter will be filled by default with the name first chosen. Otherwise you will have to enter it by name.

Examine HASL Model Setup...

push button

If you wish to review the parameters used to create the set of molecular HASL lattices, press this button. The resulting dialog, Examine HASL Model Setup, lists the choices made in the Main HASL dialog.

Save HASL results in MSS

check box

If this box is checked "on" the predicted "activities" from the merged and iterated HASL model will be added to a new column on the Molecular Spreadsheet.

Job Name

field

Enter a Job Name for the calculation if this is to be a SYBYL Netbatch background job.

Batch

check box

Turn this check box on if you wish the calculation to be a background (Netbatch) job. HASL model creation calculations can take from a few seconds to several hours depending on the size and number of the molecules and the lattice resolution.