205 Open source projects that are alternatives of or similar to Kekule.js

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

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

Graph-based molecule modeling toolkit for cheminformatics

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

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

A curated list of Cheminformatics libraries and software.

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

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

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

Ideas for chemical similarity searches in MongoDB.

Universal cheminformatics libraries, utilities and database search tools

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

Molecular dynamics simulation software

Library for reading and writing chemistry files

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

Python wrapper for the PubChem PUG REST API.

🧪📈 🐍. 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.

organic chemistry reaction prediction using NMT with Attention

The Chemistry Development Kit

Molecule Validation and Standardization

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Official Python client for accessing ChEMBL API.

A library to interface molecules and machine learning.

Web Interface for ChEMBL @ EMBL-EBI

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

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

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

Python package for graph neural networks in chemistry and biology

Python for chemoinformatics

chemical graph theory library for JavaScript

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

Brainfarts are caused by the rupturing of the cerebral sphincter.

Open source stochastic quantum chemistry

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

⚛⚗ A desktop App which displays the periodic table

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

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

Example ansible role for multiple OS with Windows support 😊. Can be tested in molecule.

MultiResolution Chemistry

typeset chemical compounds and reactions

Curated list of known efforts in materials informatics

Deploy Prometheus Alertmanager service

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

UCLCHEM - A gas-grain chemical code for Astrochemistry.

Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.

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

Notebook-integrated tools for molecular simulation and visualization

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

eXternal OPTimizer

The skeleton to create new ansible roles.

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

Deploy Prometheus monitoring system

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

Python for chemoinformatics

A tool for retrosynthetic planning

Quantum chemistry program executor and IO standardizer (QCSchema).

Message Passing Neural Networks for Molecule Property Prediction

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

A curated list of Python packages related to chemistry