☄️
kallisto docs
  • Featurizer and Modelling Helper
  • Setup and Installation
  • Testing suite
  • Check the Examples
  • Features
    • Coordination Numbers
    • Proximity Shells
    • Partial Charges
    • Polarizabilities
    • van-der-Waals Radii
    • Sterimol
  • Modelling
    • Breadth First Sorting
    • Root Mean Square Deviation
    • Substructure Finder
    • Substructure Exchanger
  • Misc
    • Need Help
    • License
Powered by GitBook
On this page
  • Main dependencies
  • Scientific References for Main Dependencies (if available)
  • Install from PyPI
  • Install from Source

Was this helpful?

Setup and Installation

PreviousFeaturizer and Modelling HelperNextTesting suite

Last updated 4 years ago

Was this helpful?

This guide deal with the general setup and local installation of the kallisto program.

Main dependencies

click 7.1.2 Composable command line interface toolkit
numpy 1.20.1 NumPy is the fundamental package for array computing with Python.
scipy 1.6.0 SciPy: Scientific Library for Python
└── numpy >=1.16.5

For a list of all dependencies have a look at the file.

Scientific References for Main Dependencies (if available)

Install from PyPI

The kallisto program is . The installation is straightforward using pip

> pip install kallisto

Install from Source

Requirements to installkallisto from sources:

  • python >=3.7

First check that poetry is running correctly (v1.0.10 at the time of writing)

> poetry --version
Poetry version 1.0.10

Create a virtual environment (via pyenv or conda) and activate it. Afterwards, clone the kallisto project from GitHub and install it using poetry

> git clone git@github.com:AstraZeneca/kallisto.git
> cd kallisto
> poetry install

or

pyproject.toml
Array programming with NumPy
SciPy 1.0: fundamental algorithms for scientific computing in Python
available on PyPI
poetry
pyenv
conda