Conda package of maxsmi

README.md

@@ -8,10 +8,12 @@ Maxsmi: data augmentation for molecular property prediction using deep learning
 
 [![License: MIT](https://img.shields.io/badge/License-MIT-blue.svg)](https://opensource.org/licenses/MIT)
 [![Documentation Status](https://readthedocs.org/projects/maxsmi/badge/?version=latest)](https://maxsmi.readthedocs.io/en/latest/?badge=latest)
+[![Anaconda-Server Badge](https://anaconda.org/conda-forge/maxsmi/badges/installer/conda.svg)](https://anaconda.org/conda-forge/maxsmi)
 
 ![GitHub closed pr](https://img.shields.io/github/issues-pr-closed-raw/volkamerlab/maxsmi) ![GitHub open pr](https://img.shields.io/github/issues-pr-raw/volkamerlab/maxsmi) ![GitHub closed issues](https://img.shields.io/github/issues-closed-raw/volkamerlab/maxsmi) ![GitHub open issues](https://img.shields.io/github/issues/volkamerlab/maxsmi)
 
 # Table of contents
+
 - Project description
 - Citation
 - Installation using conda
@@ -53,8 +55,8 @@ This repository provides the code basis to exploit data augmentation using the f
 
 The results of our study show that data augmentation improves the accuracy independently of the deep learning model and the size of the data. The best strategy leads to the Maxsmi models, which are available here for predictions on novel compounds on the provided data sets.
 
-
 # Citation
+
 If you use `maxsmi`, don't forget to reference the work. The paper can be found at [this link](https://doi.org/10.1016/j.ailsci.2021.100014).
 
 ```
@@ -71,41 +73,42 @@ If you use `maxsmi`, don't forget to reference the work. The paper can be found
 }
 ```
 
+
 # Installation using conda
 
 ## Prerequisites
-Anaconda and Git should be installed. See [Anaconda's website](https://www.anaconda.com) and [Git's website](https://git-scm.com/downloads) for download.
 
-## How to install
+Anaconda should be installed. See [Anaconda's website](https://www.anaconda.com) for download.
 
-1. Clone the github repository:
-```console
-git clone https://github.com/volkamerlab/maxsmi.git
-```
+## How to install
 
-2. Change directory:
+1. Create a `conda` environment, called e.g. `maxsmi`:
 ```console
-cd maxsmi
+conda env create -n maxsmi
 ```
-3. Create the conda environment:
+2. Activate the environment:
 
 ```console
-conda env create -n maxsmi -f devtools/conda-envs/test_env.yaml
+conda activate maxsmi
 ```
 
-4. Activate the environment:
+3. Install the `maxsmi` package:
 
+For Linux / MacOS:
 ```console
-conda activate maxsmi
+conda install -c conda-forge maxsmi
 ```
 
-5. Install the maxsmi package:
-```console
-pip install -e .
+For Windows:
 ```
+conda install maxsmi -c conda-forge -c defaults
+```
+
 
 # How to use maxsmi
+
 ## Examples
+
 ### How to train and evaluate a model using augmentation
 
 To get an overview of all available options:
@@ -178,6 +181,7 @@ The `maxsmi` package documentation is available [here](https://maxsmi.readthedoc
 |   |-- tests
 ```
 
+
 ### Acknowledgements
 
 Project based on the
@@ -186,6 +190,7 @@ Project based on the
 Documentation and packaging:
 A special thank you to [dominiquesydow](https://github.com/dominiquesydow) for sharing her valuable knowledge with patience and kindness.
 
+
 ### Copyright
 
 Copyright (c) 2020, Talia B. Kimber at [VolkamerLab](https://volkamerlab.org/).

docs/getting_started.rst

@@ -10,6 +10,31 @@ You've come to the right place!
 Installation
 -------------
 
+Prerequisites
+~~~~~~~~~~~~~
+
+Anaconda should be installed. See `Anaconda's website <https://www.anaconda.com>`_ for download.
+
+How to install
+~~~~~~~~~~~~~~
+
+1. Create a :code:`conda` environment, called e.g. :code:`maxsmi`
+
+:code:`conda env create -n maxsmi`
+
+2. Activate the environment:
+
+:code:`conda activate maxsmi`
+
+3. Install the :code:`maxsmi` package:
+
+For Linux / MacOS:
+
+:code:`conda install -c conda-forge maxsmi`
+
+For Windows:
+
+:code:`conda install maxsmi -c conda-forge -c defaults`
 For installation, please refer to `the Github page <https://github.com/volkamerlab/maxsmi#installation-using-conda>`_.
 
 

docs/index.rst

@@ -26,6 +26,10 @@ Welcome to maxsmi's documentation!
 .. image::
    https://readthedocs.org/projects/maxsmi/badge/?version=latest
    :target: https://maxsmi.readthedocs.io/en/latest/?badge=latest
+
+.. image::
+    https://anaconda.org/conda-forge/maxsmi/badges/installer/conda.svg
+    :target: https://anaconda.org/conda-forge/maxsmi
 
 .. raw:: html