137 Open source projects that are alternatives of or similar to KinBot

A Differentiable Reacting Flow Simulation Package in PyTorch

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Molecular dynamics simulation software

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

NWChem: Open Source High-Performance Computational Chemistry

GUI for OPEM library

extract and tweak data from electrochemical tests of cells

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

Build Petri net models compositionally

The chemistry library you were waiting for

🧪📈 🐍. 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.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

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

Python for chemoinformatics

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

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

A library for using chemistry in your applications

Pytorch differentiable molecular dynamics

A curated list of Cheminformatics libraries and software.

Teaching Utility for Classical Atomistic Simulation.

Python version of the amazing Reaction Mechanism Generator (RMG).

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

Python wrapper for the PubChem PUG REST API.

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

Automatically extract chemical information from scientific documents

Periodum: An Interactive, Open-Source Periodic Table!

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

XDrawChem is a two-dimensional molecule drawing program.

Animation engine for explanatory chemistry videos

organic chemistry reaction prediction using NMT with Attention

Chemistry, Gamified

No description or website provided.

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

QUICK: A GPU-enabled ab intio quantum chemistry software package

Graph-based molecule modeling toolkit for cheminformatics

Deep learning for molecules and materials book

Proton Exchange Membrane (PEM) Fuel Cell Dataset

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

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

Chemical Structure Builder with Swift & iOS ⚛️🧪

A mobile chemistry calculator with Flutter.

⚗ A package useful for chemistry written in Python

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

Tensorflow + Molecules = TensorMol

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

Ribbon diagrams of proteins in #golang.

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

Manipulating VASP files with Python.

A python package for Abel and inverse Abel transforms

Official Python client for accessing ChEMBL API.

Web Interface for ChEMBL @ EMBL-EBI

A Javascript cheminformatics toolkit.

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Universal cheminformatics libraries, utilities and database search tools

Ideas for chemical similarity searches in MongoDB.

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

Fermi quantum chemistry program

Bioclipse2 Core.

periodic-table.io

A Python wrapper for the Chemistry Development Kit (CDK)