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autosynroute

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

basis_set_exchange

A repository for quantum chemistry basis sets

cdkbook

Groovy Cheminformatics with the Chemistry Development Kit

chemdataextractor

Automatically extract chemical information from scientific documents

chemdataextractor-uvvis2018

ChemDataExtractor toolkit tailored towards UV/vis absorption spectroscopy peak data

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

kuka_workflow_tantalus

mlatom

AI-enhanced computational chemistry

moleidoscope

Molecular kaleidoscope

molpx

IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook

optking

optking: A Python version of the PSI4 geometry optimization program by R.A. King

pdbfixer

PDBFixer fixes problems in PDB files

psi4

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

pyberny

Molecular structure optimizer

pyscf

Python module for quantum chemistry

pyscf_tddft_ris

TDDFT-ris for PySCF

pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

qcelemental

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

rdkit

The official sources for the RDKit library

roa

Tools to work with psi4 for vibrational Raman optical activity

sella

A Python software package for saddle point optimization and minimization of atomic systems.

stk

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

synthia

📈 🐍 Multidimensional synthetic data generation in Python