How it works

overreact takes computational chemistry outputs as data sources and uses them to calculate thermodynamic and kinetic properties as shown in the following diagram below.

graph TD
    class A,B,C,D,E,F,G,H,data,cond,hypo,init,pred normal

    data[/Data sources/] -.-> A[Free energy data <br> for all species];
    cond[/Conditions/] -.-> E;
    hypo[/Reaction hypotheses/] -.->|parser| G[Reaction network];
    init[/Initial concentrations/] -.-> D;
    cond -.-> A;

    subgraph inputs
        data
        cond
        hypo
        init
    end

    G --> F[Reaction rate laws] --> C[Reaction rate equations];
    A --> B[Free energy data for reactions];
    B --> E[Reaction rate constants] --> C --> D((ODE solver));
    G --> B;

    subgraph overreact
        A
        B
        C
        D
        E
        F
        G
    end

    D -.->|scipy| pred;
    pred -->|outputs| H[Kinetic predictions];


    pred[\Concentrations for all species as a function of time\]

WARNING: This above diagram greatly simplifies things. It is not a complete description of the system and in no way substitutes the full read of the upcoming paper.