128 Open source projects that are alternatives of or similar to atom-pwa

Periodic table, physical constants, and molecule parsing for quantum chemistry.

🧪 A comprehensive chemistry library for Python.

Periodum: An Interactive, Open-Source Periodic Table!

periodic-table.io

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did

Open source stochastic quantum chemistry

⚛⚗ A desktop App which displays the periodic table

typeset chemical compounds and reactions

eXternal OPTimizer

Official Python client for accessing ChEMBL API.

Periodic elements data

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

Monte Carlo and Molecular Dynamics Simulation Package

Web-based 3D molecule editor and visualizer with molecular mechanics calculators.

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Manipulating VASP files with Python.

UCLCHEM - A gas-grain chemical code for Astrochemistry.

Notebook-integrated tools for molecular simulation and visualization

Message Passing Neural Networks for Molecule Property Prediction

Tensorflow + Molecules = TensorMol

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Software to look for interrelationships between constants and find formulas for number sequences

A Javascript cheminformatics toolkit.

Library for reading and writing chemistry files

This library tackles the construction and efficient execution of computational chemistry workflows

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

ANI-1 neural net potential with python interface (ASE)

Brainfarts are caused by the rupturing of the cerebral sphincter.

The chemistry library you were waiting for

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

An application based on Python and designed as a solution for geology related daily work.

MultiResolution Chemistry

NWChem: Open Source High-Performance Computational Chemistry

A curated list of science- and engineering related repositories on GitHub and in neighboring counties

Curated list of known efforts in materials informatics

an interactive 3D game that teaches Chemistry in a fun way

Python wrapper for the PubChem PUG REST API.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

DWSIM - Open Source Chemical Process Simulator (5.x series)

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

A curated list of Cheminformatics libraries and software.

A curated list of Python packages related to chemistry

APBS - software for biomolecular electrostatics and solvation

The Chemistry Development Kit

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A C++ library for efficient tensor network calculations

Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

Python version of the amazing Reaction Mechanism Generator (RMG).

This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

chemical graph theory library for JavaScript

Olympus: a benchmarking framework for noisy optimization and experiment planning

Automatically extract chemical information from scientific documents

Quantum chemistry program executor and IO standardizer (QCSchema).

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

code for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)