Metadata-Version: 2.1
Name: MoleKing
Version: 1.5.4
Summary: 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.
Author: LEEDMOL Research Group
Author-email: mateus_barbosa@ufg.br
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: C++
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.8
License-File: LICENSE.txt
Provides-Extra: test
Requires-Dist: pytest>=6.0; extra == "test"

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.
