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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 .
3D structure generation with the help of the external program BUILD3D; Simple spectra predictions, including 13 C-NMR, 1 H-NMR (based on additive rules and functional group lookup methods), and IR [3] Simple property estimation, including pK a, octanol-water partition coefficient, and gas-phase enthalpy change.
Jmol is computer software for molecular modelling of chemical structures in 3 dimensions. [2] It is an open-source Java viewer for chemical structures in 3D [3]. The name originated from ava (the programming language) + [mol]ecules, and also the mol file format. JSmol is an implementation in JavaScript of the functionality of Jmol. [4]
A notable 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.
A 20 lb (9.1 kg) steel propane cylinder.This cylinder is fitted with an overfill prevention device (OPD) valve, as evidenced by the trilobular handwheel. Propane (/ ˈ p r oʊ p eɪ n /) is a three-carbon alkane with the molecular formula C 3 H 8.
The skeletal formula of the antidepressant drug escitalopram, featuring skeletal representations of heteroatoms, a triple bond, phenyl groups and stereochemistry. The skeletal formula, line-angle formula, bond-line formula or shorthand formula of an organic compound is a type of molecular structural formula that serves as a shorthand representation of a molecule's bonding and some details of ...
A pure substance is composed of only one type of isomer of a molecule (all have the same geometrical structure). Structural isomers have the same chemical formula but different physical arrangements, often forming alternate molecular geometries with very different properties. The atoms are not bonded (connected) together in the same orders.
A space-filling model of n-octane, the straight chain (normal) hydrocarbon composed of 8 carbons and 18 hydrogens, formulae: CH 3 CH 2 (CH 2) 4 CH 2 CH 3 or C 8 H 18.Note, the representative shown is of a single conformational "pose" of a population of molecules, which, because of low Gibbs energy barriers to rotation about its carbon-carbon bonds (giving the carbon "chain" great flexibility ...