gekim 0.2.0

Generalized Kinetic Modeler: A Python package for modeling arbitrary kinetic schemes.

GeKiM (Generalized Kinetic Modeler)

Description

GeKiM (Generalized Kinetic Modeler) is a Python package designed for creating, interpreting, and modeling arbitrary kinetic schemes. Schemes are defined by the user in a dictionary of species and transitions, which is used to initialize an instance of the NState class. Choose (or make) and initialize a simulator for the instance and run it. Included applications are focused on covalent inhibition.

Installation

With pip:

pip install gekim

Or directly from the source code (recommended):

git clone https://github.com/kghaby/GeKiM.git
cd GeKiM
pip install .

Usage

Here is a basic example of how to use GeKiM to create and simulate a kinetic system:

import gekim as gk
from gekim.analysis import covalent_inhibition as ci

# Define your kinetic scheme in a configuration dictionary
concI0,concE0 = 100,1
scheme = {
    'species': {
        "I": {"y0": concI0, "label": "I"},
        "E": {"y0": concE0, "label": "E"},
        "EI": {"y0": 0, "label": "EI"},
    },    
    'transitions': {
        "kon": {"k": 0.01, "source": ["2E","I"], "target": ["EI"]},
        "koff": {"k": 0.1, "source": ["EI"], "target": ["2E","I"]},
    }
}

# Initialize a system with your schematic dictionary
system = gk.schemes.NState(scheme)

# Choose a simulator and go. In this example we're doing a deterministic 
# simulation of the concentrations of each species over time.
# Note that `system.simulator() = gk.simulators.ODESolver(system)` may be more doc-hint friendly
system.set_simulator(gk.simulators.ODESolver)
system.simulator.simulate() 

# Fit the data to experimental models to extract mock-experimental measurements
final_state = system.species["EI"].simout["y"]
all_bound = system.sum_species_simout(blacklist=["E","I"])

fit_output = ci.kobs_uplim_fit_to_occ_final_wrt_t(
    t,final_state,nondefault_params={"Etot":{"fix":concE0}})

print(f"Fit: {fit_output.fitted_params}\n")

For more detailed examples, please refer to the examples directory.

Documentation

Documentation and example notebook(s) are pending.

Contributing

If you have suggestions or want to contribute code, please feel free to open an issue or a pull request.

License

GeKiM is licensed under the GPL-3.0.

Contact

[e-mail]