Top 129 chemistry open source projects

A standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.

Python script to plot periodic trends as a heat map over the periodic table of elements

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Atomic - Periodic Table

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

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

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Sparse Gaussian Process Potentials

A library to interface molecules and machine learning.

🧪 A comprehensive chemistry library for Python.

Library for mass spectrometry projects

Interface package for featurizing atomic structures

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

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

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

A library of free open source icons for science illustrations in biology and chemistry

Chemoinformatics toolkit with support for inorganic molecules

Mirror of Apache Chemistry OpenCMIS

Quantum Package : a programming environment for wave function methods

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073

Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris

Automated reaction pathway search for gas-phase molecules

Bioclipse2 Core.

A Python Library for Energy Profile and Abstract Grid(2D/3D) plotting

periodic-table.io

Graph-based molecule modeling toolkit for cheminformatics

Teaching Utility for Classical Atomistic Simulation.

Web Interface for ChEMBL @ EMBL-EBI

A Python wrapper for the Chemistry Development Kit (CDK)

Chemistry, Gamified

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Build Petri net models compositionally

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Ideas for chemical similarity searches in MongoDB.

Animation engine for explanatory chemistry videos

Python for chemoinformatics

A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.

extract and tweak data from electrochemical tests of cells

Proton Exchange Membrane (PEM) Fuel Cell Dataset

Pytorch differentiable molecular dynamics

A mobile chemistry calculator with Flutter.

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

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

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

A python package for Abel and inverse Abel transforms

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Periodum: An Interactive, Open-Source Periodic Table!

Fermi quantum chemistry program

active learning for accelerated high-throughput virtual screening

XDrawChem is a two-dimensional molecule drawing program.

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

organic chemistry reaction prediction using NMT with Attention