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Molecule editor. 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. Two-dimensional ...
The Simplified Molecular Input Line Entry System ( SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
Modelled using WebMO. [ 1] 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]
ChemDraw is a molecule editor first developed in 1985 by Selena "Sally" Evans, her husband David A. Evans, and Stewart Rubenstein [ 1][ 2] (later by the cheminformatics company CambridgeSoft ). The company was sold to PerkinElmer in 2011. [ 3] ChemDraw, along with Chem3D and ChemFinder, is part of the ChemOffice suite of programs and is ...
A chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist 's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule ...
Feigenbaum was an expert in programming languages and heuristics, and helped Lederberg design a system that replicated the way Djerassi solved structure elucidation problems. [1] They devised a system called Dendritic Algorithm (Dendral) that was able to generate possible chemical structures corresponding to the mass spectrometry data as an ...
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
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 ] and thermochemical recipes including G3 (MP2) [ 6 ] and T1. [ 7 ]