gekim 0.1.0a1

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 with a focus on covalent inhibition. Schemes are defined by the user in a dictionary of species and transitions. These are then used to create instances of the NState class, which include methods of simulating and analyzing itself.

The package also contains classes for common schemes, which come with scheme-specific analyses and metrics (e.g., ThreeState.KI, AXD.jacobian).

Installation

For now, you can only install GeKiM directly from the source code:

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 model:

import gekim

# Define your kinetic scheme in a configuration dictionary
config = {
    'species': {
        "I": {"conc": 100, "label": "$I$"},
        "E": {"conc": 1, "label": "$E$"},
        "EI": {"conc": 0, "label": "$EI$"},
    },    
    'transitions': {
        "kon": {"value": 0.01, "from": ["E","I"], "to": ["EI"]},
        "koff": {"value": 0.1, "from": ["EI"], "to": ["E","I"]},
    }
}

# Create a model
model = gekim.NState(config)

# Define time points and simulate. In this example we're doing a deterministic simulation of the concentrations of each species. 
t = np.linspace(0.0001, 1000, 1000)
model = model.solve_ode(t)

# Solution will be columned data of concentrations
print(model.ode_sol)

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

Documentation

API Documentation with examples can be found at TODO.

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 license.

Contact

[e-mail]