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Mateus-RB / MoleKing

MoleKing is a python module for chemists aiming to add common principles to python. This module adds new types of python variables, MoleKing_Molecule; MoleKing_Atom; MoleKing_SupraMolecule, and MoleKing_Output, alongside many features considered common knowledge among chemists.
MIT License
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cheminformatics chemistry python-library quality-of-life scientific-computing

readme

This is a working in progress at LEEDMOL-UFG under manitence of Mateus Rodrigues Barbosa, Pedro Henrique F. Matias and Rafael F. Veríssimo. Feel free to use as a learning tool but don't trust the results.

MoleKing: A Python Module for Theoretical Chemistry.

MoleKing is a Python module written in C++ with pybind11 Linkage under LEEDMOL Research Group. This module contains several useful classes for those who program python scripts aimed at theoretical chemistry. This package's main goal is to introduce chemistry concepts, such as Molecules, Atoms, and Geometries, to python, making programming more intuitive and understandable to chemists. Additionally, MoleKing is capable of reading and writing inputs and outputs files for several theoretical chemistry programs.

Requirements:

Installation:

Clone the repository

For python installation pip3 install ./MoleKing under the main project directory;

For Debugging and Testing:

mkdir build
cd build
cmake ../ -DBuild_Python=OFF
cmake --build .

For python testing and debugging

mkdir build
cd build
cmake ../ -DBuild_Python=ON
cmake --build .

Please feel free to report any issues or suggestions to mateus_barbosa@ufg.br or phfmatias@discente.ufg.br

MoleKing_Grad