View Create HASL Contour Field Dialog Box

Create HASL Contour Field Dialog Box

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.
Scale with H-Val Factor: check box; If this box is checked "on" the contour map values will be calculated as the product of H-Val and apK_i for each record in the HASL model corresponding to a map grid point where H-Val meets the condition specified in the HASL Field Type list. If this box is checked "off" the contour map values will be apK_i for each record in the HASL model corresponding to a map grid point where H-Val meets the condition specified in the HASL Field Type list.
HASL Field Type: radios: {All H-Val|H-Val .gt. 0|H-Val .ge. 0|H-Val .eq. 0|H-Val .le. 0|H-Val .lt. 0|H-Val .ne. 0}; Contour maps created from the HASL models can be filtered based on the values of H-Val for each map grid point. The list of choices here allows for considerable flexibility in creating and displaying multiple maps exploring the HASL model. The shorthand notation of .gt., .ge., .eq., .le., .lt. and .ne. means "greater than", "greater than or equal to", "equal to", "less than or equal to", "less than" and "not equal to", respectively. The user should choose one of these options for each map (.cnt) file he wishes to create. There may be reasons to combine, for example, hydrogen bond donors with hydrogen bond acceptors in one .cnt map. In this case the user should choose H-Val .ne. 0. (The options with ".le." are probably of limited value, but were included for completeness.)
Contour File: field; This field specifies the name of the SYBYL contour file to be created from the HASL model. By default all contour files must have the .cnt extension for ptoper processing by SYBYL.