479 Open source projects that are alternatives of or similar to Thermo

Graph-based molecule modeling toolkit for cheminformatics

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

A Javascript cheminformatics toolkit.

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

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Python package for graph neural networks in chemistry and biology

Atomic - Periodic Table

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

Official Python client for accessing ChEMBL API.

eXternal OPTimizer

Monte Carlo and Molecular Dynamics Simulation Package

chemical graph theory library for JavaScript

Sparse Gaussian Process Potentials

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

The Chemistry Development Kit

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

Universal cheminformatics libraries, utilities and database search tools

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

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

GUI for OPEM library

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

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

A python package for Abel and inverse Abel transforms

Fermi quantum chemistry program

Proton Exchange Membrane (PEM) Fuel Cell Dataset

Python for chemoinformatics

Teaching Utility for Classical Atomistic Simulation.

Web Interface for ChEMBL @ EMBL-EBI

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

The chemistry library you were waiting for

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Molecule Validation and Standardization

extract and tweak data from electrochemical tests of cells

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

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

A library to interface molecules and machine learning.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Library for reading and writing chemistry files

A curated list of Cheminformatics libraries and software.

Python wrapper for the PubChem PUG REST API.

MultiResolution Chemistry

Molecular dynamics simulation software

A C++ library for efficient tensor network calculations

organic chemistry reaction prediction using NMT with Attention

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

🧪📈 🐍. 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.

Orthogonal polynomials in all shapes and sizes.

Ideas for chemical similarity searches in MongoDB.

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

Software to look for interrelationships between constants and find formulas for number sequences

🌈 A collaborative list of awesome tools for spectroscopy. Also, check:

Classical and quantum Monte Carlo simulations in Julia

ammo.js physics for use with react-three-fiber

Install and configure rsyslog on your system.

Interactive Multiphysics Simulation for Everyone

Utilities for doing calculations in continuum mechanics.

Olympus: a benchmarking framework for noisy optimization and experiment planning

A C++20 library for the symbolic manipulation of sparse polynomials & co.

Mesh optimization, mesh smoothing.