Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Quantum chemistry program executor and IO standardizer (QCSchema).
Molecular Processing Made Easy.
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Interaction Fingerprints for protein-ligand complexes and more
A Python library for structural cheminformatics
Parsers and algorithms for computational chemistry logfiles
A tool for retrosynthetic planning
Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
OpenMM is a toolkit for molecular simulation using high performance GPU code.
IQ-TREE software version 2: phylogenetics by maximum likelihood
Public development project of the LAMMPS MD software package
bedtools - the swiss army knife for genome arithmetic
Application to assign secondary structure to proteins
AutoDock for GPUs and other accelerators
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Python module for quantum chemistry
A dependency-free cross-platform swiss army knife for PDB files.
Reduce - tool for adding and correcting hydrogens in PDB files
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