PICTO 4.6.0

Fall 2022

New features

  • The ability to display explicit hydrogens in the sketcher from input SMILES, and when opening files with explicit hydrogens, has been added.

  • Aromatic views for Kekule, Circle, and Dashed has been added.

  • A “Fit in Window” feature has been added.

  • The ability to toggle display hydrogens has been added.

  • A toggle to display super atoms has been added.

  • The ability to display atom labels based on stereo, locants, indices, and atom annotation maps has been added.

  • When an atom is clicked in the sketcher, the input cursor will move to that atom in the SMILES to allow easier modification of the SMILES input at a specific location of the molecule.

  • Deleting mulitple molecules when selecting with the eraser is now available.

  • The ability to highlight multiple molecules when selecting through SMILES input has been added.

Major bug fixes

  • PICTO now properly highlights selected SMILES input in sketcher.

  • SMARTS queries and Send to SMARTS now works with separate molecules (separated by a pipe in the SMILES input).

  • Files with explicit hydrogens will now display the explicit hydrogens and allows a query to match with the explicit hydrogens.

Minor bug fixes

  • An issue where Compound Name displays were not properly formatted has been fixed.

  • An issue where atoms with an atomic number of 119 and above were not displayed with their atomic number has been fixed.

  • Highlighted atoms from SMARTS query matches now resets after the SMARTS query is deleted.

  • When the selection in sketcher is unselected, the corresponding input selection in the SMILES will now be unselected.

  • The checkbox for retaining explicit hydrogens now resets when the molecule displayed as SMILES has explicit hydrogens converted to implicit, which happens when selections are made in the SMILES .

OEDepict TK 2.5.1

Minor internal improvements have been made.