475 Open source projects that are alternatives of or similar to molecules

Molecular dynamics simulation software

Universal cheminformatics libraries, utilities and database search tools

Ideas for chemical similarity searches in MongoDB.

Official Python client for accessing ChEMBL API.

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

Chemistry, Gamified

Molecule Validation and Standardization

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

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

A library for using chemistry in your applications

Cheminformatics formulae for the Homebrew package manager

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

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

A curated list of Cheminformatics libraries and software.

organic chemistry reaction prediction using NMT with Attention

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

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

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

Python for chemoinformatics

Atomic - Periodic Table

Periodic elements data

Periodum: An Interactive, Open-Source Periodic Table!

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

Graph-based molecule modeling toolkit for cheminformatics

Web Interface for ChEMBL @ EMBL-EBI

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

A Javascript cheminformatics toolkit.

A library to interface molecules and machine learning.

Library for reading and writing chemistry files

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

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

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

The Chemistry Development Kit

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

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Python wrapper for the PubChem PUG REST API.

Proton Exchange Membrane (PEM) Fuel Cell Dataset

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.

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

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

A utility library for Clojure of functions and macros that complement clojure.core

Cryptanalysis of Physically Unclonable Functions

🔬 Empirical CLI

OpenFLUID framework and applications

An algorithm finding #everystreet route on Open Street Map (OSMnx)

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

🌈 Plot complex functions

A curated list of resources for machine learning for small-molecule drug discovery

A maintained extension collection for Inkscape 1.0+, working on Windows and Linux

Client for the Crossref API

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

The 2nd Annual American Museum of Natural History Hackathon produced by the BridgeUP: STEM program

W A R N I N G: This is a previous proof of concept of CanAirIO device firmware over a TTGO T-Display board, but now it is only a old reference. The last stable version of CanAirIO device already have support for this board and many features more. Please use the official CanAirIO Firmware instead of this firmware. https://github.com/kike-canaries…

🎤 Lyrics/associated NLP data for Billboard's Top 100, 1950-2015.

The main source repository for the Raysect project.

A package for designing compact and comprehensive capture probe sets.

An Innovative Salient Object Detection Using Center-Dark Channel Prior