Metadata-Version: 2.1
Name: RanDepict
Version: 1.0.3
Summary: RanDepict is an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction styles and image augmentations).
Home-page: https://github.com/OBrink/RanDepict
Author: Otto Brinkhaus
Author-email: henning.brinkhaus@uni-jena.de, kohulan.rajan@uni-jena.de
Maintainer: Otto Brinkhaus, Kohulan Rajan
Maintainer-email: henning.brinkhaus@uni-jena.de, kohulan.rajan@uni-jena.de
License: MIT
Description: [![License](https://img.shields.io/badge/License-MIT%202.0-blue.svg)](https://opensource.org/licenses/MIt)
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        [![PyPI version fury.io](https://badge.fury.io/py/RanDepict.svg)](https://pypi.python.org/pypi/RanDepict/)
        [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5205528.svg)](https://doi.org/10.5281/zenodo.5205528)
        # RanDepict
        This repository contains RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction styles and image augmentations) based on RDKit, CDK and Indigo.
        
        ## Usage
        -  To use RanDepict, clone the repository to your local disk and make sure you install all the necessary requirements.
        
        ##### We recommend to use RanDepict inside a Conda environment to facilitate the installation of the dependencies.
        - Conda can be downloaded as part of the [Anaconda](https://www.anaconda.com/) or the [Miniconda](https://conda.io/en/latest/miniconda.html) plattforms (Python 3.7). We recommend to install miniconda3. Using Linux you can get it with:
        ```shell
        $ wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
        $ bash Miniconda3-latest-Linux-x86_64.sh
        ```
        ### Installation
        
        ```shell
        $ git clone https://github.com/OBrink/RanDepict.git
        $ cd RanDepict
        $ conda create --name RanDepict python=3.7
        $ conda activate RanDepict
        $ conda install -c rdkit rdkit
        $ conda install pip
        $ python -m pip install -U pip #Upgrade pip
        $ pip install numpy scikit-image epam.indigo jpype1 ipyplot imagecorruptions imgaug
        ```
        ### Alternative
        ```shell
        $ python -m pip install -U pip #Upgrade pip
        $ pip install git+https://github.com/OBrink/RanDepict.git
        ```
        
        ### Install from PyPI
        ```shell
        $ pip install RanDepict
        ```
        
        ### Basic usage: 
        ```python
        from RanDepict import random_depictor
        
        smiles = "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"
        
        with random_depictor() as depictor:
            image = depictor(smiles)
        ``` 
        
        Have a look in the RanDepictNotebook.ipynb for more examples and a more detailed documentation.
        
        Here are some examples of depictions of caffeine without augmentations (left) and with augmentations (right) that were automatically created using RanDepict. 
        
        ![](caffeine_no_augmentations.gif)   ![](caffeine_augmentations.gif)
        
        
        
        
        
        
        
        
        
        
        
        
        ## Cite Us
        ```Bibtex
        @misc{Brinkhaus2021,
          title={RanDepict},
          author={Brinkhaus, Henning Otto and Rajan, Kohulan},
          doi = {10.5281/zenodo.5205528},
          year={2021},
          publisher={Github},
          journal={GitHub repository},
          howpublished={\url{https://github.com/OBrink/RanDepict}},
          url={https://doi.org/10.5281/zenodo.5205528},
         }
         ```
        ## More information about our research group
        
        [![GitHub Logo](https://github.com/Kohulan/DECIMER-Image-to-SMILES/blob/master/assets/CheminfGit.png?raw=true)](https://cheminf.uni-jena.de)
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.5
Description-Content-Type: text/markdown
