diff --git a/README.md b/README.md index 210bef2..3b00db6 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,11 @@ -[![made-with-python](https://img.shields.io/badge/Made%20with-Python-1f425f.svg)](https://www.python.org/) [![License: LGPL v2.1](https://img.shields.io/badge/License-LGPL_v2.1-green.svg)](https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html) [![PyPI - Version](https://img.shields.io/pypi/v/cosolvkit)](https://pypi.org/project/cosolvkit/0.4.7/) [![Powered by RDKit](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/) +[![made-with-python](https://img.shields.io/badge/Made%20with-Python-1f425f.svg)](https://www.python.org/) +[![License: LGPL v2.1](https://img.shields.io/badge/License-LGPL_v2.1-green.svg)](https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html) [![Documentation Status](https://readthedocs.org/projects/cosolvkit/badge/?version=latest)](https://cosolvkit.readthedocs.io/en/latest/?badge=latest) +![Conda Version](https://img.shields.io/conda/vn/conda-forge/cosolvkit) +![Conda Platform](https://img.shields.io/conda/pn/conda-forge/cosolvkit) +![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/cosolvkit) +[![PyPI - Version](https://img.shields.io/pypi/v/cosolvkit)](https://pypi.org/project/cosolvkit/0.4.7/) +[![Powered by RDKit](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/) @@ -12,11 +18,15 @@ Pre-print version of the original paper is freely accessible at the link https:/ The installation instructions, documentation and tutorials can be found on http://cosolvkit.readthedocs.io/. ## Installation -I highly recommend you to install the Anaconda distribution (https://www.continuum.io/downloads) if you want a clean python environnment with nearly all the prerequisites already installed. To install everything properly, you just have to do this: +`Cosolvkit` package is available via `conda` and can be installed: ```bash -$ conda create -n cosolvkit -c conda-forge -f environment.yml +$ conda install --channel conda-forge::cosolvkit +``` + +or via `mamba`: +```bash +$ mamba install -c conda-forge cosolvkit ``` -For faster installation, use `mamba` or `micromamba` instead of `conda`. Finally, we can install the `CosolvKit` package via `pip`: ```bash @@ -24,8 +34,11 @@ $ pip instal cosolvkit ``` or directly download and install the source code from git: +I highly recommend you to install the Anaconda distribution (https://www.continuum.io/downloads) if you want a clean python environnment with nearly all the prerequisites already installed. To install everything properly, you just have to do this (for faster installation, use `mamba` or `micromamba` instead of `conda`): ```bash +$ conda create -n cosolvkit -c conda-forge -f environment.yml + $ git clone https://github.com/forlilab/cosolvkit $ cd cosolvkit $ pip install -e . diff --git a/docs/source/installation.rst b/docs/source/installation.rst index 44a134d..d90ae59 100644 --- a/docs/source/installation.rst +++ b/docs/source/installation.rst @@ -3,9 +3,16 @@ Installing cosolvkit ############### +Installation from conda/mamba +############################# +.. code-block:: bash + + $ conda install --channel cosolvkit + + Installation (from PyPI) ******************* -Please note that CosolvKit requires Python 3.10. +Please note that CosolvKit requires Python >=3.10. .. code-block:: bash