External
pyssian
pyssian is an object oriented library for parsing Gaussian logfiles and input
files which aims to facilitate the everyday scripting of computational chemists
using Gaussian.
A package containing some useful scripts based on this library that can be used
as examples of the usage of the library can be found in the pyssian-utils
repository.
RDKit
RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python. It includes BSD license - a business friendly license for open source, Core data structures and algorithms in C++, Python 3.x wrapper generated using Boost.Python, Java and C# wrappers generated with SWIG, 2D and 3D molecular operations, Descriptor and Fingerprint generation for machine learning, Molecular database cartridge for PostgreSQL supporting substructure and similarity searches as well as many descriptor calculators, Cheminformatics nodes for KNIME, and Contrib folder with useful community-contributed software harnessing the power of the RDKit.
crest
CREST was developed as a program for conformational sampling at the extended tight-binding level GFN-xTB.
It provides a variety of sampling procedures, for example for improved thermochemistry, or solvation.
Access the GitHub.