Metadata-Version: 2.1
Name: RanDepict
Version: 1.1.0
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: otto.brinkhaus@uni-jena.de, kohulan.rajan@uni-jena.de
Maintainer: Otto Brinkhaus, Kohulan Rajan
Maintainer-email: otto.brinkhaus@uni-jena.de, kohulan.rajan@uni-jena.de
License: MIT
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 :: 3.9
Classifier: Programming Language :: Python :: 3.10
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
License-File: LICENSE

[![License](https://img.shields.io/badge/License-MIT%202.0-blue.svg)](https://opensource.org/licenses/MIt)
[![Maintenance](https://img.shields.io/badge/Maintained%3F-yes-blue.svg)](https://github.com/OBrink/RanDepict/graphs/commit-activity)
![Workflow](https://github.com/OBrink/RanDepict/actions/workflows/ci_pytest.yml/badge.svg)
[![GitHub issues](https://img.shields.io/github/issues/OBrink/RanDepict.svg)](https://GitHub.com/OBrink/RanDepict/issues/)
[![GitHub contributors](https://img.shields.io/github/contributors/OBrink/RanDepict.svg)](https://GitHub.com/OBrink/RanDepict/graphs/contributors/)
[![GitHub release](https://img.shields.io/github/release/OBrink/RanDepict.svg)](https://GitHub.com/OBrink/RanDepict/releases/)
[![PyPI version fury.io](https://badge.fury.io/py/RanDepict.svg)](https://pypi.python.org/pypi/RanDepict/)
![versions](https://img.shields.io/pypi/pyversions/RanDepict.svg)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5531702.svg)](https://doi.org/10.5281/zenodo.5531702)
[![Documentation Status](https://readthedocs.org/projects/randepict/badge/?version=latest)](https://randepict.readthedocs.io/en/latest/?badge=latest)

![GitHub Logo](https://github.com/OBrink/RanDepict/blob/main/RanDepict/logo_bg_white-1.png?raw=true)

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, Indigo and PIKAChU.

## 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 .
```
### 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 RandomDepictor

smiles = "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"

with RandomDepictor() as depictor:
    image = depictor(smiles)
``` 

Have a look in the RanDepictNotebook.ipynb for more examples and a more detailed [documentation check here](https://randepict.readthedocs.io/en/latest/).

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

- Brinkhaus, H.O., Rajan, K., Zielesny, A. et al. RanDepict: Random chemical structure depiction generator. J Cheminform 14, 31 (2022). https://doi.org/10.1186/s13321-022-00609-4

## 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)

![Alt](https://repobeats.axiom.co/api/embed/ed3e9be96b0f41907c027814b77621879557fb47.svg "Repobeats analytics image")
