domain-computational-chemistry

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

Quantum chemistry program executor and IO standardizer (QCSchema).

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

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

Semiempirical Extended Tight-Binding Program Package

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

A deep learning package for many-body potential energy representation and molecular dynamics

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

Software for biomolecular electrostatics and solvation calculations

NequIP is a code for building E(3)-equivariant interatomic potentials

Python module for quantum chemistry

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Parsers and algorithms for computational chemistry logfiles