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Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. [3] It serves as a chemical expert system , widely used in fields such as cheminformatics , molecular modelling , and computational chemistry .
Cheminformatics toolkits are notable software development kits that allow cheminformaticians to develop custom computer applications for use in virtual screening, chemical database mining, and structure-activity studies.
RDKit is open-source toolkit for cheminformatics. It was developed by Greg Landrum with numerous additional contributions from the RDKit open source community. It has an application programming interface (API) for Python, Java, C++, and C#. [1]
The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Most of them are large, often containing several separate programs, and have been developed over many years.
Free open-source: Java 3D applet or standalone program: Ovito: MM XRD EM MD: Free open-source: Python [13] [14] PyMOL: MM XRD SMI EM: Open-source [15] Python [16] [self-published source?] According to the author, almost 1/4 of all published images of 3D protein structures in the scientific literature were made via PyMOL. [citation needed ...
Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts. OpenBabel import of files, input generation for multiple computational chemistry packages, X-ray crystallography, and biomolecules.
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. [ 1 ] [ 2 ] The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation.
OpenMM has a C++ API as well as a Python wrapper.Developers are able to customize force fields as well as integrators for low-level simulation control. Users who only require high-level control of their simulations can use built-in force fields (consisting of many commonly used force fields) and built in integrators like Langevin, Verlet, Nosé–Hoover, and Brownian.