1.1.2. Toolbar details

1. New (Ctrl+N): clears the spreadsheet to start a new session.

2. Open (Ctrl+O): opens an existing structure file. Options include SMILES, SDF, MOL, XTK, and CTK file formats.

3. Save (Ctrl+S): saves the data and layout to disk as an .xtk file.

4. Undo (Ctrl+Z): undoes the last action, where that is possible.

5. Redo (Ctrl+Y): re-executes the previously undone action.

6. Search by Attribute (Ctrl+F): finds compounds based on identifier or some other text attribute.

7. Search by Structure (Ctrl+Q): searches compounds by substructure or other query.

8. Find Column (Ctrl+Alt+F): finds a column by name.

9. Add Chart: adds a new chart or modifies an existing one.

Heat Map: colors spreadsheet cells based on specified attribute values.
Add Attributes (Ctrl+Alt+A): adds attributes to compounds based on user-defined queries, equations, etc.

12. Redraw: generates new 2D structures.

User Defined Transform: transforms compound structures using built-in or user-defined rules.

14. ADMET Properties: generates ADMET property predictions.

Generate Metabolites: predicts CYP/AOX (default), UGT or esterase metabolites.
ADMET Modeler: transfers selected data to ADMET Modeler for analysis.
Model Editor: allows you to modify model property settings via the Model Editor.
Descriptor Sensitivity Analysis: launches the descriptor sensitivity analysis window.
AIDD: launches the Artificial Intelligence-Driven Drug Design feature.
Structure Sensitivity Analysis: launches the structure sensitivity analysis window.
Atomic Properties: shows atom-level predictions of metabolism and electronic properties.
pKa: opens the pKa microstate analysis window.
MedChem Designer: launches the MedChem Designer drawing application.
%Fa and %Fb: allows you to calculate intestinal absorption and bioavailability.
Dose Estimation: calculates the oral dose required to achieve a specified plasma concentration.
Cp-Time Curve: calculates and displays a simulated plasma concentration versus time curve.
Run PSA: runs PK parameter sensitivity analysis on solubility and permeability and displays the results in a chart.
Generate 3D Coordinates: generates 3D conformers for one or more selected compounds.
Launch 3D Viewer: launches an external tool to visualize the 3D conformer(s) for a single selected compound.
Settings: opens the global settings window.
About: displays general information about ADMET Predictor (version number, copyright, etc.).

Generate Classes: generates classes using all the compounds in the Compounds tab spreadsheet.
Find Similar: finds compounds that are structurally similar to a selected one.
Generate Pairs: generates pairs using two or more compounds.
Generate Keys: generates a special class of descriptors, or keys, for all the compounds in spreadsheet.
Class Navigation: used to visualize individual classes.
All Classes: shows all compounds while maintaining class scaffolds and scaffold orientations.
All Compounds: shows all compounds without any information about classes.
Current Class: shows ID value of the class currently being visualized.

Display in Compounds Tab: transfers the compounds in the selected class to the Compounds Tab.
Generate Classes: generates classes using all compounds.
Generate R-Table: generates a new R table for the selected class.
Distribution Columns: adds one or more graphical distribution columns to the spreadsheet.

R-Group Analyzer: launches the R Group Analyzer window.
Find Subsets: identifies interesting subsets of compounds by requiring that certain R positions have specific substituents.
R Group Numbering: allows you to renumber the R groups on a scaffold.

Generate Clusters: helps to organize all molecular pairs in structural families.
Find Similar Pair: helps to find the molecular pairs that have similar transformation.
Pair Navigator: used to visualize individual clusters.
Show All Molecular Pairs: shows all molecular pairs.
Current Cluster: displays the ID for the pair-cluster currently being displayed.

49. Display in Compounds Tab: transfers the compounds in the selected class to the Compounds Tab.

Attribute correlation: calculates the correlation between the key value and a compound attributes.
Convert to Attributes: creates a new numeric compound attributes using the selected keys
Key Settings: can be used to change the settings in Keys tab