This is a working in progress at LEEDMOL-UFG under manitence of Mateus Rodrigues Barbosa, Pedro Henrique F. Matias and Rafael F. Veríssimo. Refer to the latest release for a stable version.
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:
- C++11 or greater.
- Cmake 3.18 or greater;
- libEingen;
- pybind11;
- PIP10 or greater
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
Release files for MoleKing 1.6.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
Total release size: 21.5 MB
Release files / moleking-1.6.0-cp314-cp314-win_amd64.whl
| Download URL | moleking-1.6.0-cp314-cp314-win_amd64.whl |
|---|---|
| Size | 364.8 kB |
| Tags | CPython 3.14 Windows x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp314-cp314-win32.whl
| Download URL | moleking-1.6.0-cp314-cp314-win32.whl |
|---|---|
| Size | 317.4 kB |
| Tags | CPython 3.14 Windows x86-32 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp314-cp314-musllinux_1_2_x86_64.whl
| Download URL | moleking-1.6.0-cp314-cp314-musllinux_1_2_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.14 Linux musl 1.2+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
| Download URL | moleking-1.6.0-cp314-cp314-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 447.4 kB |
| Tags | CPython 3.14 Linux glibc 2.27+ x86-64 Linux glibc 2.28+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp314-cp314-macosx_11_0_arm64.whl
| Download URL | moleking-1.6.0-cp314-cp314-macosx_11_0_arm64.whl |
|---|---|
| Size | 365.8 kB |
| Tags | CPython 3.14 macOS 11.0+ ARM64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp313-cp313-win_amd64.whl
| Download URL | moleking-1.6.0-cp313-cp313-win_amd64.whl |
|---|---|
| Size | 353.9 kB |
| Tags | CPython 3.13 Windows x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp313-cp313-win32.whl
| Download URL | moleking-1.6.0-cp313-cp313-win32.whl |
|---|---|
| Size | 310.1 kB |
| Tags | CPython 3.13 Windows x86-32 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp313-cp313-musllinux_1_2_x86_64.whl
| Download URL | moleking-1.6.0-cp313-cp313-musllinux_1_2_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.13 Linux musl 1.2+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
| Download URL | moleking-1.6.0-cp313-cp313-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 447.0 kB |
| Tags | CPython 3.13 Linux glibc 2.27+ x86-64 Linux glibc 2.28+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp313-cp313-macosx_11_0_arm64.whl
| Download URL | moleking-1.6.0-cp313-cp313-macosx_11_0_arm64.whl |
|---|---|
| Size | 365.4 kB |
| Tags | CPython 3.13 macOS 11.0+ ARM64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp312-cp312-win_amd64.whl
| Download URL | moleking-1.6.0-cp312-cp312-win_amd64.whl |
|---|---|
| Size | 354.0 kB |
| Tags | CPython 3.12 Windows x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp312-cp312-win32.whl
| Download URL | moleking-1.6.0-cp312-cp312-win32.whl |
|---|---|
| Size | 309.9 kB |
| Tags | CPython 3.12 Windows x86-32 |
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| Uploaded via |
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Release files / moleking-1.6.0-cp312-cp312-musllinux_1_2_x86_64.whl
| Download URL | moleking-1.6.0-cp312-cp312-musllinux_1_2_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.12 Linux musl 1.2+ x86-64 |
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| Uploaded via |
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Release files / moleking-1.6.0-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
| Download URL | moleking-1.6.0-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 446.3 kB |
| Tags | CPython 3.12 Linux glibc 2.27+ x86-64 Linux glibc 2.28+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp312-cp312-macosx_11_0_arm64.whl
| Download URL | moleking-1.6.0-cp312-cp312-macosx_11_0_arm64.whl |
|---|---|
| Size | 365.4 kB |
| Tags | CPython 3.12 macOS 11.0+ ARM64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp311-cp311-win_amd64.whl
| Download URL | moleking-1.6.0-cp311-cp311-win_amd64.whl |
|---|---|
| Size | 352.3 kB |
| Tags | CPython 3.11 Windows x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp311-cp311-win32.whl
| Download URL | moleking-1.6.0-cp311-cp311-win32.whl |
|---|---|
| Size | 308.9 kB |
| Tags | CPython 3.11 Windows x86-32 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp311-cp311-musllinux_1_2_x86_64.whl
| Download URL | moleking-1.6.0-cp311-cp311-musllinux_1_2_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.11 Linux musl 1.2+ x86-64 |
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No |
| Uploaded via |
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Release files / moleking-1.6.0-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl
| Download URL | moleking-1.6.0-cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl |
|---|---|
| Size | 446.4 kB |
| Tags | CPython 3.11 Linux glibc 2.27+ x86-64 Linux glibc 2.28+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp311-cp311-macosx_11_0_arm64.whl
| Download URL | moleking-1.6.0-cp311-cp311-macosx_11_0_arm64.whl |
|---|---|
| Size | 364.6 kB |
| Tags | CPython 3.11 macOS 11.0+ ARM64 |
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Release files / moleking-1.6.0-cp310-cp310-win_amd64.whl
| Download URL | moleking-1.6.0-cp310-cp310-win_amd64.whl |
|---|---|
| Size | 351.6 kB |
| Tags | CPython 3.10 Windows x86-64 |
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twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp310-cp310-win32.whl
| Download URL | moleking-1.6.0-cp310-cp310-win32.whl |
|---|---|
| Size | 307.9 kB |
| Tags | CPython 3.10 Windows x86-32 |
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Release files / moleking-1.6.0-cp310-cp310-musllinux_1_2_x86_64.whl
| Download URL | moleking-1.6.0-cp310-cp310-musllinux_1_2_x86_64.whl |
|---|---|
| Size | 1.5 MB |
| Tags | CPython 3.10 Linux musl 1.2+ x86-64 |
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Release files / moleking-1.6.0-cp310-cp310-musllinux_1_2_i686.whl
| Download URL | moleking-1.6.0-cp310-cp310-musllinux_1_2_i686.whl |
|---|---|
| Size | 1.6 MB |
| Tags | CPython 3.10 Linux musl 1.2+ x86-32 |
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Release files / moleking-1.6.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | moleking-1.6.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
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| Size | 456.8 kB |
| Tags | CPython 3.10 Linux glibc 2.17+ x86-64 |
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twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl
| Download URL | moleking-1.6.0-cp310-cp310-manylinux_2_17_i686.manylinux2014_i686.whl |
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| Size | 486.5 kB |
| Tags | CPython 3.10 Linux glibc 2.17+ x86-32 |
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Release files / moleking-1.6.0-cp310-cp310-macosx_11_0_arm64.whl
| Download URL | moleking-1.6.0-cp310-cp310-macosx_11_0_arm64.whl |
|---|---|
| Size | 363.3 kB |
| Tags | CPython 3.10 macOS 11.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
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twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp39-cp39-win_amd64.whl
| Download URL | moleking-1.6.0-cp39-cp39-win_amd64.whl |
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No |
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twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp39-cp39-win32.whl
| Download URL | moleking-1.6.0-cp39-cp39-win32.whl |
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| Size | 3.7 kB |
| Tags | CPython 3.9 Windows x86-32 |
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No |
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twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp39-cp39-musllinux_1_2_x86_64.whl
| Download URL | moleking-1.6.0-cp39-cp39-musllinux_1_2_x86_64.whl |
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| Size | 1.5 MB |
| Tags | CPython 3.9 Linux musl 1.2+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp39-cp39-musllinux_1_2_i686.whl
| Download URL | moleking-1.6.0-cp39-cp39-musllinux_1_2_i686.whl |
|---|---|
| Size | 1.6 MB |
| Tags | CPython 3.9 Linux musl 1.2+ x86-32 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | moleking-1.6.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
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| Size | 456.8 kB |
| Tags | CPython 3.9 Linux glibc 2.17+ x86-64 |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
|
Release files / moleking-1.6.0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl
| Download URL | moleking-1.6.0-cp39-cp39-manylinux_2_17_i686.manylinux2014_i686.whl |
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| Size | 486.5 kB |
| Tags | CPython 3.9 Linux glibc 2.17+ x86-32 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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Release files / moleking-1.6.0-cp39-cp39-macosx_11_0_arm64.whl
| Download URL | moleking-1.6.0-cp39-cp39-macosx_11_0_arm64.whl |
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| Size | 363.5 kB |
| Tags | CPython 3.9 macOS 11.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.14
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