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Jmol is written in the programming language Java, so it can run on the operating systems Windows, macOS, Linux, and Unix, if Java is installed. It is free and open-source software released under the GNU Lesser General Public License (LGPL) version 2.0.
The Chemistry Development Kit (CDK) is a free and open-source Java library for chemoinformatics and bioinformatics. It provides functions for 2D and 3D molecule editing, generation, search, descriptor calculation, fingerprint, force field, and more.
A molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
JME is a Java applet for drawing molecules and reactions, and generating SMILES or Molfiles. JSME is a JavaScript version of JME, also free and open-source, with similar interface and features.
Determine if two structures are equal (exact matching). Identification of substructures common to structures in a set (maximal common substructure, MCS). Disassemble molecules, splitting into fragments. Assemble molecules from elements or submolecules. Apply reactions on input reactant structures, resulting in output of reaction product structures.
Standalone program [20] Edit, visualize and run simulations on various molecular systems. Spartan: MM QM: Proprietary [21] Standalone program [22] Visualize and edit biomolecules, extract bound ligands from PDB files for further computational analysis, full molecular mechanics and quantum chemical calculations package with streamlined graphical ...
Open Babel is a free and open-source software for interconverting chemical file formats and supporting molecular modeling. It is available for Windows, macOS, Linux, and Android, and has wrappers for various programming languages.
University of Washington and The Baker Labs; structure prediction, protein folding Proprietary, commercial or gratis fold.it download page Archived 2011-04-04 at the Wayback Machine: FoldX: I Yes Yes No No No No No No Energy calculations, protein design Proprietary, commercial or gratis CRG: GROMACS: No No Yes Yes No [2] Yes I Yes [3] Yes High ...