166 Open source projects that are alternatives of or similar to PyBox

Chemical Structure Builder with Swift & iOS ⚛️🧪

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

organic chemistry reaction prediction using NMT with Attention

Sup bois, here's my work

Automatically extract chemical information from scientific documents

active learning for accelerated high-throughput virtual screening

A curated list of Cheminformatics libraries and software.

🧪📈 🐍. 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.

Python wrapper for the PubChem PUG REST API.

A 2-layer quasi-geostrophic atmospheric model in Python. Can be coupled to a simple land or shallow-water ocean component.

A library for using chemistry in your applications

An application based on Python and designed as a solution for geology related daily work.

Periodum: An Interactive, Open-Source Periodic Table!

🧬 Modularised Evolutionary Algorithms For Python with Optional JIT and Multiprocessing (Ray) support. Inspired by PyTorch Lightning

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

Extremely Fast End-to-End Deep Multi-Agent Reinforcement Learning Framework on a GPU (JMLR 2022)

XDrawChem is a two-dimensional molecule drawing program.

NWChem: Open Source High-Performance Computational Chemistry

A mobile chemistry calculator with Flutter.

The chemistry library you were waiting for

Install WRF with required libraries

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

Model of an idealized Moist Atmosphere: Intermediate-complexity General Circulation Model with full radiation

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

Molecular dynamics simulation software

Deep learning for molecules and materials book

⚛⚗ A desktop App which displays the periodic table

Radio Astronomy Algorithms Library

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

A Python reference implementation of the CF data model

Python module to analyse skeleton (thin object) images

Fermi quantum chemistry program

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

Pytorch differentiable molecular dynamics

Repo for materials associated with the Online Python Training (OPT) project

Tools for atmospheric research

QGIS toolkit 🧰 for pre- and post-processing 🔨, visualizing 🔍, and running simulations 💻 in the Weather Research and Forecasting (WRF) model 🌀

A python package for Abel and inverse Abel transforms

⚗ A package useful for chemistry written in Python

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

Tensorflow + Molecules = TensorMol

Python for Atmosphere and Ocean Scientists

Ribbon diagrams of proteins in #golang.

GUI for OPEM library

Manipulating VASP files with Python.

Python classes for data manipulation

Official Python client for accessing ChEMBL API.

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

A Javascript cheminformatics toolkit.

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

Universal cheminformatics libraries, utilities and database search tools

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

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

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Benchmark(s) of numerical programs with Python (and Scipy, Pythran, Numba), Julia and C++.

extract and tweak data from electrochemical tests of cells

Proton Exchange Membrane (PEM) Fuel Cell Dataset

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

Code and more for the QUB Development Weeks event 'High Performance Python'

Material for a 24 hours course on Scientific Python