hoelzerC/smi2xyz

Conversion of SMILES to xyz

SMILES2XYZ

SMILES2XYZ is a Python library that allows SMILES strings to be converted into 3D structures (XYZ files). These can then be used in various applications, e.g. for molecular representations or simulations.

Overview

smi2xyz/
│
├── smi2xyz/
│   ├── constants.py
│   ├── converter.py
│   └── xyz_handler.py
│
├── tests/
│   ├── test_converter.py
│   └── test_xyz_handler.py
│
├── .gitignore
├── environment.yaml
├── LICENSE
└── README.md

Setup

You can create a conda environment specific for this project with the following command:

conda env create -f environment.yml

Example Usage

The usage is very simple. Here is an example:

from smi2xyz import Converter

smiles = "CC(=O)OC1=CC=CC=C1C(=O)O"
xyz = Converter.smiles_to_xyz(smiles)

LICENSE

SMILES2XYZ is licensed under the GNU GPLv3 license. For more information, see the LICENSE file.