termol 0.1.0

A simple molecular renderer for the terminal using RDKit.

TerMol

A simple molecular renderer for the terminal using RDKit.

Table of Contents

1. Overview
2. Installation
3. Usage
4. License
5. Con

Overview

This python package allows for the 2D or 3D rendering of molecules in the terminal, using RDKit and Curses.

Installation

After cloning the repo, install TerMol with:

pip install . 

This will also install the requirements of RDKit and numpy. On Windows only, Curses must be installed manually.

Usage:

Import the package and call the draw function as shown:

import termol

smiles = "c1cc2c(cc1[N+](=O)[O-])[nH]nn2" # Nitrobenzotriazole
name = "Nitrobenzotriazole"
termol.draw(smiles, name=name)

The molecule input can be a smiles string or an RDKit-compatible filepath. Optional arguments for the draw function include a molecule name to be displayed, the width and height (in characters) of your preferred canvas, whether to render in animated 3D or static 2D, and whether to have RDKit add hydrogens to the molecule:

termol.draw(input_mol, name=None, width=80, height=40, three_d=True, add_hydrogens=False, timeout=None)

License:

This software is provided under the MIT License.

Contact:

(Nicholas Freitas)[https://github.com/Nicholas-Freitas]