status-packaged-conda

Quantum chemistry program executor and IO standardizer (QCSchema).

Molecular Processing Made Easy.

A project (and object) for storing, manipulating, and converting molecular mechanics data.

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

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.

Interaction Fingerprints for protein-ligand complexes and more

A Python library for structural cheminformatics

bedtools - the swiss army knife for genome arithmetic

Application to assign secondary structure to proteins

IQ-TREE software version 2: phylogenetics by maximum likelihood

Public development project of the LAMMPS MD software package

AutoDock Vina

Parsers and algorithms for computational chemistry logfiles

A tool for retrosynthetic planning

Powerful, efficient particle trajectory analysis in scientific Python.

ChEMBL database structure pipelines

Semiempirical Extended Tight-Binding Program Package

Python module for quantum chemistry

A dependency-free cross-platform swiss army knife for PDB files.