Create HASL MCP Database/MSS Dialog Box

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New (MCP) Database Name

field and pushbuttons

Enter the name of the "new" MCP database you wish to create. This database is generally a composite of several existing molecular databases from docking, e.g., FlexX or other programs, etc. An existing database can be appended. Otherwise, a new database can be created with the Create button.

Existing Conformers Database: Database Name

field and pushbutton

Identify a database to be appended to the MCP database.

Existing Conformers Database: Conformers

radio buttons: {Select All Conformers|Select Conformers Using MSS}

You can select either all of the conformers in the database, or specific conformers using a Molecular SpreadSheet (see below).

Existing Conformers Database: Conformers MSS

field and pushbuttons

Enter the name of a Molecular SpreadSheet (or Create one) associated with the Existing Conformers Database. Select the rows in the database that you want included in the NCP Database.

Add Selected Conformers to the New (MCP) Database

pushbutton

When the existing conformers for inclusion in the MCP database have been identified, press this button to add them. Note, that you can now identify another Existing Conformers Database and repeat this process until you are done.

Done/Create MSS

pushbutton (OK)

This is the OK button. However, for this command, a new Molecular SpreadSheet will be created from the MCP database, and two new, mandatory, columns will be added to this MSS. These columns, Ligands and Conformers, organize the MSS for the Multi-Conformer Protocol.