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1. (WO2018102565) GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS
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WHAT IS CLAIMED IS:

1. A computer-implemented method for finding a transition state for a chemical reaction, comprising:

obtaining a graphical representation of one or more reactants of the chemical reaction via a graphical user interface (GUI);

obtaining a graphical representation of one or more reaction products of the chemical reaction via the GUI;

generating an entrance complex composed of the one or more reactants based on the graphical representation of the one or more reactants and generating an exit complex composed of the one or more reaction products based on the graphical representation of the one or more reaction products;

geometrically aligning the entrance complex and the exit complex;

calculating an approximate transition state based on the geometrically aligned entrance and exit complexes;

determining the transition state based on the approximate transition state; calculating information about the transition state from the determined transition state; and

outputting the information about the transition state via the GUI.

2. The method of claim 1 , wherein the graphical representations each comprise a sketch of a molecule or atom corresponding to each of the one or more reactants and one or more reaction products.

3. The method of claim 2, wherein the sketch of the molecule shows atoms forming the molecule and chemical bonds between the atoms.

4. The method of claim 1, wherein the graphical representations are obtained by having a user input each graphical representations into a corresponding field of the GUI.

5. The method of claim 1 , wherein the graphical representations of the reactants and reaction products represent a stoichiometric chemical reaction.

6. The method of claim 1 , wherein the entrance complex is generated by arranging the reactants relative to one another in a common reactant coordinate system and the exit complex is generated by arranging the reaction products relative to one another in a common reaction product coordinate system.

7. The method of claim 1 , wherein generating the entrance and exit complexes comprises identifying each atom and chemical bond in the one or more reactants and identifying each atom and chemical bond in the one or more reaction products.

8. The method of claim 1 , wherein generating the entrance and exit complexes comprises identifying each atom and chemical bond in the one or more reactants and identifying each atom and chemical bond in the one or more reaction products.

9. The method of claim 1 , wherein calculating the approximate transition state comprises identifying a corresponding template.

10. The method of claim 9, wherein the corresponding template is identified from a plurality of predetermined transition state templates.

11. The method of claim 1 , wherein calculating the approximate transition state comprises determining a transition path for each atom from the entrance complex to the exit complex and identifying the approximate transition state as an arrangement of the atoms having a maximum energy.

12. The method of claim 1 , wherein the transition state is determined from the approximate transition state using an interpolation between different arrangement of the atoms along the transition path from the entrance complex to the exit complex.

13. The method of claim 12, wherein the interpolation is performed using a synchronous transit method.

14. The method of claim 1 , wherein determining the transition state based on the approximate transition state comprises vetting the transition state.

15. The method of claim 14, wherein the vetting comprises vetting a geometry of the transition state.

16. The method of claim 14, wherein the vetting comprises tracing the transition state to the reactants.

17. The method of claim 14, wherein the vetting comprises tracing the transition state to the reaction products.

18. The method of claim 1 , wherein the information about the transition state comprises a structure of the transition state.

19. The method of claim 1 , wherein the information about the transition state comprises information about the energetics of the transition state.

20. The method of claim 19, wherein the information about the energetics of the transition state comprises an energy of a transition state barrier corresponding to an energy of a reactant complex and reaction product complex with respect to separated reactants and separated reaction products.

21 . The method of claim 19, wherein the information about the energetics of the transition state is determined using density functional theory.

22. The method of claim 1 , wherein the chemical reaction is a reaction selected from the group consisting of: oxidative addition, reductive elimination, migratory insertion, alkene insertion, β-Hydrogen elimination, metalation-deprotonation.

23. The method of claim 1 , further comprising performing a conformational search on the one or more reactants, the transition state, and/or the one or more reaction products.

24. The method of claim 23, wherein outputting information about the transition state further comprises outputting information about conformations of the transition state based on the conformational search.

25. A non-transient computer readable medium containing program instructions for causing a computer to perform the method of:

obtaining a graphical representation of one or more reactants of a chemical reaction via a graphical user interface (GUI);

obtaining a graphical representation of one or more reaction products of the chemical reaction via the GUI;

generating an entrance complex composed of the one or more reactants based on the graphical representation of the one or more reactants and generating an exit complex composed of the one or more reaction products based on the graphical representation of the one or more reaction products;

geometrically aligning the entrance complex and the exit complex;

calculating an approximate transition state based on the geometrically aligned entrance and exit complexes;

determining the transition state based on the approximate transition state;

calculating information about the transition state from the determined transition state; and

outputting the information about the transition state via the GUI.

26. A system for determining a transition state for a chemical reaction, the system comprising:

an electronic display;

one or more electronic processors in communication with the electronic display; and

one or more input devices for allowing a user of the system to interact with the system via a graphical user interface (GUI) presented on the electronic display,

wherein the one or more electronic processors are configured to:

receive a graphical representation of one or more reactants of the chemical reaction input by the user via the GUI;

receive a graphical representation of one or more reaction products of the chemical reaction input by the user via the GUI;

generate an entrance complex composed of the one or more reactants based on the graphical representation of the one or more reactants and generating an exit complex composed of the one or more reaction products based on the graphical representation of the one or more reaction products;

geometrically align the entrance complex and the exit complex;

calculate an approximate transition state based on the geometrically aligned entrance and exit complexes;

determine the transition state based on the approximate transition state;

calculate information about the transition state from the determined transition state; and

output the information about the transition state via the GUI.