New Pattern Dialog Box DEPRECATED
The New Pattern dialog box provides tools for adding a new SMARTS pattern to a ligand constraint feature definition.
To open this dialog box, click New in the Edit Feature dialog box.
- Using
- Features
- Additional Resources
Using the New Pattern Dialog Box
To add a pattern to a feature definition, you must provide the SMARTS string for the desired arrangement of atoms, and designate the atoms in the ligand that must match the constraint.
There are two ways to provide a SMARTS string. The first is to type the string into the SMARTS pattern text box. The second is to select atoms in the Workspace, then click Get From Selection. Maestro generates a SMARTS string for the selected atoms and places it in the SMARTS pattern text box. You can then edit it if you like. You should make sure that you have a suitable molecule, such as a known active ligand, in the Workspace before you open the Edit Feature dialog box.
The atoms in the ligand that must satisfy the constraint are specified in terms of the atom numbers in the SMARTS pattern: atom 1 is the first atom in the SMARTS pattern, and so on. For positional, metal and H-bond constraints, only one atom should be specified. To specify the atoms, enter the SMARTS atom numbers in the Atom numbers text box as a comma-separated list.
New Pattern Dialog Box Features
- SMARTS Pattern text box
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Type the desired SMARTS pattern in this text box.
- Get from Selection button
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This button uses the atoms that are selected in the Workspace to generate a SMARTS pattern, which is entered into the SMARTS pattern text box. The generated pattern replaces the contents of the text box.
- Atom numbers text box
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Specify the list of atoms in the ligand that must match the constraint. The atom numbers can be entered as a comma-separated list, and are given in terms of the SMARTS pattern: atom 1 is the first atom in the SMARTS pattern, and so on. Only one atom should be specified for metal, H-bond, and positional constraints. You can use the SMARTS Index Panel to determine what the SMARTS index of a particular atom in the Workspace is.