158 Open source projects that are alternatives of or similar to Pubchempy

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

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

Universal cheminformatics libraries, utilities and database search tools

The Chemistry Development Kit

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

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

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

Python for chemoinformatics

Graph-based molecule modeling toolkit for cheminformatics

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

A curated list of Cheminformatics libraries and software.

A library to interface molecules and machine learning.

Official Python client for accessing ChEMBL API.

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

Web Interface for ChEMBL @ EMBL-EBI

Library for reading and writing chemistry files

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

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

Molecule Validation and Standardization

Ideas for chemical similarity searches in MongoDB.

chemical graph theory library for JavaScript

Molecular dynamics simulation software

organic chemistry reaction prediction using NMT with Attention

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

A Javascript cheminformatics toolkit.

Periodic elements data

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

MultiResolution Chemistry

typeset chemical compounds and reactions

Python for chemoinformatics

APBS - software for biomolecular electrostatics and solvation

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

UCLCHEM - A gas-grain chemical code for Astrochemistry.

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

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

Automatically extract chemical information from scientific documents

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

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

eXternal OPTimizer

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

Message Passing Neural Networks for Molecule Property Prediction

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

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

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

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

A curated list of Python packages related to chemistry

⚛⚗ A desktop App which displays the periodic table

Quantum chemistry program executor and IO standardizer (QCSchema).

A C++ library for efficient tensor network calculations

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

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

Curated list of known efforts in materials informatics

Orthogonal polynomials in all shapes and sizes.

This library tackles the construction and efficient execution of computational chemistry workflows

The official sources for the RDKit library

This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2

Notebook-integrated tools for molecular simulation and visualization

Olympus: a benchmarking framework for noisy optimization and experiment planning

A PyTorch and TorchDrug based deep learning library for drug pair scoring.