Edit EState Parameters for HASL Dialog Box

Edit EState Parameters for HASL Dialog Box

Disposition of Sybyl Du Atoms:
radio button set: {Delete from Molecule|Prompt for New Element}
This menu gives the user flexibility in dealing with Atoms that Sybyl is reporting as type: Du. As this is an invalid atom type for Molconn-Z and Molconn-Z has a more extensive element library than Sybyl, the user may want to submit the proper element type to Molconn-Z with Prompt for New Element> or remove the atom from consideration with Delete from Molecule.

Field Values: Information
radio button set: {EState|H EState|Both}
Set the Information parameter to the type of EState information you wish to be exported to the HASL model. The three options are: EState using the standard EState paradigm for calculation of the atom-based indices, H EState which calculates an atomistic parameter set localized on the attached hydrogens or Both.