182 Open source projects that are alternatives of or similar to chemlib

periodic-table.io

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

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

Periodum: An Interactive, Open-Source Periodic Table!

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

Learn the basics of chemistry doing the tests and using the periodic table

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

Chemistry, Gamified

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

Build Petri net models compositionally

A package to simplify working with symmetry-adapted quantum many-body bases. Provides a good foundation for writing custom exact diagonalization and variational Monte Carlo software

Web Interface for ChEMBL @ EMBL-EBI

Quantum Package : a programming environment for wave function methods

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

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.

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

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

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

Animation engine for explanatory chemistry videos

Python library for the Pimoroni Drum HAT Raspberry Pi Add-on board.

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

Quantum simulations of nonlinear spectroscopy and dynamics for molecular aggregates

extract and tweak data from electrochemical tests of cells

Bioclipse2 Core.

Proton Exchange Membrane (PEM) Fuel Cell Dataset

Pytorch differentiable molecular dynamics

Teaching Utility for Classical Atomistic Simulation.

Mirror of Apache Chemistry OpenCMIS

A Python wrapper for the Chemistry Development Kit (CDK)

Pythonic particle-based (super-droplet) warm-rain/aqueous-chemistry cloud microphysics package with box, parcel & 1D/2D prescribed-flow examples in Python, Julia and Matlab

2D 3D Time independent FDM Schrodinger equation solver for arbitrary shape of well

A formatter for finding and removing unused import statements.

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

Interface package for featurizing atomic structures

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

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.

Ideas for chemical similarity searches in MongoDB.

cp-tool is an auto generator for solved problems at different online judges.

Supported highly optimized and flexible genetic algorithm package for python

A lightweight way to push messages to Android devices (pip library package).

Python for chemoinformatics

Implementation of a fast exponential matrix for large matrices (full and sparse)

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

Automated reaction pathway search for gas-phase molecules

A Python package for solving the coupled Maxwell-Bloch equations describing the nonlinear propagation of near-resonant light through thermal quantised systems such as atomic vapours.

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.

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

An integrated negative design python library for desirable HTS/VS database design

Python library to control an ST7789 240x240 1.3" TFT LCD display.

A mobile chemistry calculator with Flutter.

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

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

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

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

a simple tool for simulating trapped ion systems

Simulation of quantum systems on a lattice

A python package for Abel and inverse Abel transforms

Library for mass spectrometry projects

Python wrapper for tracking information about International Space Station via http://open-notify.org