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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.
ACD/ChemSketch. Model of 2-Formyloxybenzoic acid, created using ACD/ChemSketch. ACD/ChemSketch is a molecular modeling program used to create and modify images of chemical structures. The software allows for the importation and display of molecules and molecular models displayed in two and three dimensions. [1]
Build and visualize molecule and periodic systems (crystal, structures, fluids...), animate trajectories, visualize molecular orbitals, density, electrostatic potential... visualize graph such IR, NMR, dielectric and optical tensors. Viewer currently used by RCSB-PDB and EMBL/PDBe. Contains a scripting language.
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] Bio-Rad acquired this technology in 1996 and eventually made it part of their KnowItAll software product line, offering a specific ...
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [3] The importance of this subject stems from the fact that, with the exception of some relatively recent ...
A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR ...
Comparison of software for molecular mechanics modeling. This is a list of computer programs that are predominantly used for molecular mechanics calculations. Biomolecular simulations, protein folding. Commercial version with multiple graphical front ends is sold by BIOVIA (as CHARMm), formerly Accelrys. Chemical reaction kinetics.
Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Molecular mechanics calculations on complex molecules are common in the chemical community. Quantum chemical calculations, including Hartree–Fock method molecular orbital calculations, but especially calculations that include electronic correlation, are more time ...