158 Open source projects that are alternatives of or similar to Stk

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

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chemical graph theory library for JavaScript

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

organic chemistry reaction prediction using NMT with Attention

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

Molecule Validation and Standardization

Universal cheminformatics libraries, utilities and database search tools

A curated list of Cheminformatics libraries and software.

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

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Python for chemoinformatics

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Ideas for chemical similarity searches in MongoDB.

Python wrapper for the PubChem PUG REST API.

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A library to interface molecules and machine learning.

A Javascript cheminformatics toolkit.

Molecular dynamics simulation software

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typeset chemical compounds and reactions

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

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

The official sources for the RDKit library

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

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

Olympus: a benchmarking framework for noisy optimization and experiment planning

UCLCHEM - A gas-grain chemical code for Astrochemistry.

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

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

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

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

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

Robust, flexible and resource-efficient pipelines using Go and the commandline

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

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

Monte Carlo and Molecular Dynamics Simulation Package

eXternal OPTimizer

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

Atomic - Periodic Table

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

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

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Quantum chemistry program executor and IO standardizer (QCSchema).

Brainfarts are caused by the rupturing of the cerebral sphincter.

Message Passing Neural Networks for Molecule Property Prediction

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

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

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Open source stochastic quantum chemistry

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

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A curated list of Python packages related to chemistry

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi