155 Open source projects that are alternatives of or similar to molpal

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

The chemistry library you were waiting for

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Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Curated list of known efforts in materials informatics

NWChem: Open Source High-Performance Computational Chemistry

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

Deep learning for molecules and materials book

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

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

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

A curated list of Cheminformatics libraries and software.

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

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

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

Molecule Validation and Standardization

An interactive dashboard for visualisation, integration and classification of data using Active Learning.

Brainfarts are caused by the rupturing of the cerebral sphincter.

Python wrapper for the PubChem PUG REST API.

MultiResolution Chemistry

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

Automatically extract chemical information from scientific documents

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

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

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

Active learning for deep object detection using YOLO

⚛⚗ A desktop App which displays the periodic table

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

Notebook-integrated tools for molecular simulation and visualization

⚗ A package useful for chemistry written in Python

Periodic elements data

organic chemistry reaction prediction using NMT with Attention

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

Tensorflow + Molecules = TensorMol

Library for reading and writing chemistry files

Molecular dynamics simulation software

Quantum chemistry program executor and IO standardizer (QCSchema).

Ribbon diagrams of proteins in #golang.

Orthogonal polynomials in all shapes and sizes.

XDrawChem is a two-dimensional molecule drawing program.

Monte Carlo and Molecular Dynamics Simulation Package

Manipulating VASP files with Python.

Open source stochastic quantum chemistry

A library for using chemistry in your applications

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

Official Python client for accessing ChEMBL API.

typeset chemical compounds and reactions

GUI for OPEM library

UCLCHEM - A gas-grain chemical code for Astrochemistry.

A Javascript cheminformatics toolkit.

eXternal OPTimizer

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

Tools for detecting wildlife in aerial images using active learning

Universal cheminformatics libraries, utilities and database search tools

Message Passing Neural Networks for Molecule Property Prediction

Yum-me is a nutrient based food recommendation system

Chemical Structure Builder with Swift & iOS ⚛️🧪

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