PICTO 5.0.0

New features

  • The ability to display all matches from a SMARTS query at once by checking the All Matches checkbox has been added. After that checkbox is toggled, the inverse checkbox is available to display the inverse of all matches.

  • A tab system was added to the SMARTS window to cycle between substructure search (SS), maximum common substructure search (MCS), and clique search (CS). SS and MCS include a Unique Search checkbox. MCS and CS include a scoring method and the ability to set the minimum atoms needed for a match. MCS also includes a search method.

  • Visual feedback for an invalid SMARTS query has been added. The text will turn red if the SMARTS query is invalid, and it will remain black if the SMARTS query is valid.

  • The ability to read and display multimolecule input files has been added.

  • The ability to cycle through the OpenEye, Daylight, Tripos, MDL, AND MMFF aromatic models when the aromatic view is set to either Circle or Dashed has been added.

  • A swapped matches dropbox with a spinbox has been added. Pressing the Enter key after entering a SMARTS query will set the focus to the spinbox. The spinbox can be cycled by using the arrows displayed in the application, changing the match number, or using the arrow keys when the spinbox has focus.

  • A display for an InChI output and InChI input that can be utilized to depict a molecule has been added.

  • The ability to export depicted molecules to different file formats has been added.

  • A tool to assign and delete AAMapping to an atom and atom-to-atom mapping when depicting a reaction-based SMILES has been added.

Major bug fixes

  • A selection will now display a “C” for any carbon that is not selected but has all of its bonds selected. Deleting an atom no longer deletes any other atom associated with the deleted atom’s bonds.

  • The Undo button now goes directly back to the previous depiction and does not cycle through the intermediate steps of setting up the molecule.

  • The ability to manipulate molecules in the main sketcher has been enabled so all tools in the toolbar can be used when the explicit hydrogens are retained. The Input text box and isomeric SMILES output will now reflect the depicted molecules dependent on the Retain Explicit Hydrogens checkbox.

  • Highlighting the isomeric SMILES output will now change the input to the isomeric SMILES of the depicted molecule to allow highlighting through the Input textbox.

OEDepict TK 2.5.2

Minor internal improvements have been made.