1.2. FILE Menu
New (Ctrl+N)
Clears the spreadsheet so that a new data file can be opened. If the spreadsheet currently shows compounds, the program offers to save the current session first.
Open (Ctrl+O)
Launches a file selection dialog for reading in structure files in SMILES, SDF, MOL, XTK, and CTK formats. The last two are formats proprietary to Simulations Plus products.
Save (Ctrl+S)
Saves all details from the current session in an XTK file. This format captures compounds, classes, R-tables and matched pairs as well as details of the window layout - i.e., charts, column order, etc.
Save As
Lets you save the current session in XTK file format under a new name.
Import >> allows you to import compound structures and/or attributes into the existing spreadsheet from external files.
>> Compound Structures prompts you to select an SDF, XTK, SMI, CTK or MOL structure file and add those structures to the ADMET Predictor spreadsheet, optionally along with any attributes included in the file.
>> Compound Attributes allows you to add attributes to the existing spreadsheet.
Export (Ctrl+E)
Exports one or more rows in SD, SMILES, MOL, XTK, CTK, TXT, CSV or XLS (Microsoft Excel) format. Only CTK and XTK files retain classes, R tables and molecular pair information.
Select From >> lets you select compounds from one external structure file and put them into another. You have the option of putting those compounds not selected into a third file. Three ways to accomplish this are provided:
>> At Random requires a random number seed as well as an output file specification.
>> Using Query Filter requires a user query, which can be input manually or drawn using MedChem Designer; details are provided in Search by Query.
>> By Compounds Name requires a separate text file containing the names of the compounds to be extracted from the input structure file.
Print (Ctrl+P)
Prints the contents of the ADMET Predictor spreadsheet.
Print Preview
Shows what the spreadsheet printout will look like.
Print Setup
Lets you choose where and how to print.
Preferences (Ctrl+Alt+P)
Launches the [Change application settings] dialog, which allows you to (cautiously) modify ADMET Predictor's default settings. It can be launched by using the keyboard shortcut (Ctrl+Alt+P), by using FILE >> Preferences, or by clicking on the gear icon in the toolbar:
The various options are organized using separate tabs, as described in 1.13. Preferences.