View MolconnZ MSS Dialog Box

MolconnZ MSS Dialog Box

Simple/Valence/Cluster/Difference chi path indices
check box and push button
When this check box is "on", the chi path indices selected in the MolconnZ MSS (Chi Indices) dialog (accessed with the push button) will be added as a column to the table for each molecule (row) in the MSS.

Kappa and related indices
check box and push button
When this check box is "on", the kappa and related indices selected in the MolconnZ MSS (Kappa Indices) dialog (accessed with the push button) will be added as a column to the table for each molecule (row) in the MSS.

Counts and complexity Indices
check box and push button
When this check box is "on", the counts and complexity indices selected in the MolconnZ MSS (Counts and complexity Indices) dialog (accessed with the push button) will be added as a column to the table for each molecule (row) in the MSS.

Topological State, Shape, Wiener and Shannon Indices
check box and push button
When this check box is "on", the Topological State and related indices selected in the MolconnZ MSS (Topological State, Shape, Wiener and Shannon) dialog (accessed with the push button) will be added as a column to the table for each molecule (row) in the MSS.

Hydrogen Bond-related counts and EState indices
check box and push button
When this check box is "on", the H-Bond EState and count indices selected in the MolconnZ MSS (H-Bond Descriptors, EState and Counts) dialog (accessed with the push button) will be added as a column to the table for each molecule (row) in the MSS.

Vertex and Edge-type counts
check box and push button
When this check box is "on", the vertex and edge count indices selected in the MolconnZ MSS (Vertex and Edge-type Counts) dialog (accessed with the push button) will be added as a column to the table for each molecule (row) in the MSS.

Atom-type count indexes
check box and push button
When this check box is "on", the count for each selected MolconnZ atom type will be added as a column to the table for each molecule (row) in the MSS. The atom types are selected with the MolconnZ Select Atom Types dialog.

Atom-type Sum EState indexes
check box and push button
When this check box is "on", the total EState indices for each selected MolconnZ atom type will be added as a column to the table for each molecule (row) in the MSS. The atom types are selected with the MolconnZ Select Atom Types dialog.

Group-type count indexes
check box and push button
When this check box is "on", the count for each selected MolconnZ functional group type will be added as a column to the table for each molecule (row) in the MSS. The group types are selected with the MolconnZ Select Group Types dialog.

Group-type Sum EState indexes
check box and push button
When this check box is "on", the total EState indices for each selected MolconnZ functional group type will be added as a column to the table for each molecule (row) in the MSS. The group types are selected with the MolconnZ Select Group Types dialog.

Atom Type Names
radio button set: {Molconn-Z Style|Sybyl Style}
This menu gives the user a choice in how the internal Molconn-Z Atom types (for Atom-type Sum E-state, etc. calculations) are displayed for selection. The choice is between the Molconn-Z style and an adaptation of the Sybyl (TA force field) style. The choice here will not affect the calculations in any way, this option is for the convenience of the user only.

Algorithm options...
push button
Calling this dialog (Algorithm Options...) allows you to change some of the Molconn-Z algorithm options; in particular, options for Topological State Function, Chi Order Limit, Molecular Connectivity Algorithm and Topological State Algorithm can be selected.

SAVE Current Options as Personal Default
push button
Press this button to SAVE to your personal default Molconn-Z options file the current choices for parameters. If saved, these parameters will define the starting conditions for the next time Molconn-Z is initialized.

RESET Personal Default Options
push button
Press this button to return the starting conditions to the default. The default parameters are those that were set the last time the SAVE Current Options as Personal Default command was executed.

RESET Program Default Options
push button
Press this button to return the starting conditions to the Program default.