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https://doi.org/10.1021/acs.jcim.1c00216\n\nPyBindingCurve is a Python package for simulation, plotting and fitting of experimental parameters to protein-ligand binding systems at equilibrium.  In simple terms, the most basic functionality allows simulation of a two species binding to each other as a function of their concentrations and the dissociation constant (K\u003csub\u003eD\u003c/sub\u003e) between the two species.  A number of systems are built in and can be solved using direct analytical, kinetic, or Langrange multiplier based techniques.  User-defined custom systems can also be specified using a simple syntax.\n\nTry without installing on Google colab! https://colab.research.google.com/drive/1upxm56mGYWo8jvTTJjZLOEq6DT0lRy8d\n\n\n![PyBindingCurve simulation](https://raw.githubusercontent.com/stevenshave/pybindingcurve/master/pybindingcurve_logo.png \"Breaking a dimer\")\n\n# Installation\nPyBindingCurve may be installed from source present in the GitHub repository https://github.com/stevenshave/pybindingcurve via git pull, or from the Python Package Index (https://pypi.org/project/pybindingcurve/) using the command :\n\u003e pip install pybindingcurve\n\n# Requirements\nPyBindingCurve requires Python 3.9 or later. The following packages are also required\n- numpy\u003e=1.26\n- matplotlib\u003e=3.8\n- lmfit\u003e=1.2.2\n- mpmath\u003e=1.3.0\n- autograd\u003e=1.6.2\n\n# License\n[MIT License](https://github.com/stevenshave/pybindingcurve/blob/master/LICENSE)\n\n\n\n# Usage\nA tutorial and API documentation can be found [here](https://stevenshave.github.io/pybindingcurve/)\n\nA quickstart example for simulation of protein-ligand binding is as follows:\n\n```\nimport numpy as np\nimport pybindingcurve as pbc\nmy_system = pbc.BindingCurve(\"1:1\")\nsystem_parameters = {\"p\": np.linspace(0, 20), \"l\": 10, \"kdpl\": 1}\nmy_system.add_curve(system_parameters)\nmy_system.show_plot()\n```\nTests written using the pytest framework may be run with 'pytest' (ensure pytest is installed in your python environment, or pip install it)\n\n# Authors\nPyBindingCurve was written by Steven Shave \n![email](https://raw.githubusercontent.com/stevenshave/pybindingcurve/master/email-address-image.gif)\n\n\nPlease get in contact for custom solutions, integration to existing workflows and training.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fstevenshave%2Fpybindingcurve","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fstevenshave%2Fpybindingcurve","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fstevenshave%2Fpybindingcurve/lists"}