Chemistry Python Packages

pubchempy

Python wrapper for the PubChem PUG REST API.

pybaselines

A Python library of algorithms for the baseline correction of experimental data.

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

reaction-network

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).

epam-indigo

Universal cheminformatics toolkit, utilities and database search tools

mendeleev

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

mmcif-pdbx

Yet another version of PDBx/mmCIF Python implementation

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

pytdc

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

thermo

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

meeko

Interface for AutoDock, molecule parameterization

chemprop

Message Passing Neural Networks for Molecule Property Prediction

qcelemental

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

chempy

⚗ A package useful for chemistry written in Python

hbat

HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures

element-coder

Encode chemical elements numerically and decode numerical representations of elements.

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

molmass

Molecular mass calculations.

scikit-fingerprints

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

readcon

Oxidized rewrite of readCon

occpy

Open Computational Chemistry in C++

fpsim2

Simple package for fast molecular similarity searches

smsd

SMSD — exact substructure & MCS search for chemical graphs.

casregnum

Python class to manage, check, and sort CAS Registry Numbers.