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Download as PDF; Printable version; In other projects ... Free chemistry software (16 P) M. ... Pages in category "Chemistry software" The following 26 pages are in ...
The software complements other attempts such as manual searching or semi-automated search tools. [ 5 ] A molecule can be specified in multiple ways, including searching by Beilstein Registry Number , CAS registry number , chemical name, SMILES structure, or by drawing the molecule diagram itself. [ 6 ]
ChemWindow is a chemical structure drawing molecule editor and publishing program now published by John Wiley & Sons as of 2020, [1] originally developed by Bio-Rad Laboratories, Inc. [2] [3] It was first developed by SoftShell International in the 1990s. [4]
The Chemistry Development Kit (CDK) is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics. [4] [5] It is available for Windows, Linux, Unix, and macOS. It is free and open-source software distributed under the GNU Lesser General Public License (LGPL) 2.0.
ACD/ChemSketch allows for both basic structure drawing and importation of 3D and 2D .MDL files from other molecular modelling programs. ChemSketch has been favorably compared to other molecular modelling software, especially ChemDraw, based on its ability to display a wide range of structural components and the ease of creating complex structures quickly.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
LibreTexts' current primary support is from the 2018 Open Textbook Pilot Program award from the Department of Education Organization Act. [7] [10] [5] [11] FIPSE [12] Other funding comes from the University of California Davis, the University of California Davis Library, [5] and the California State University System both through MERLOT and its Affordable Learning Solutions (AL$) program.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.