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Draw the structure, and save it as a ChemDraw file. If you drew the structure before applying any settings, then you need to select the object, open the “Object” menu and choose “Apply document settings from → ACS Document 1996”. Then save it as a PNG file, to be read by an image editor such as GIMP or IrfanView (see below for details).
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 ]
SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. 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.
Depictions of molecular compounds is well accomplished using ChemDraw and related software. Cations and anions are also typically discrete and can be depicted unambiguously. For simple structures, say <10 atoms, it is helpful to depict all atoms explicitly.
Molecular structure diagrams used in drug-related pharmacology articles should be created using a molecule editor program, such as ChemDraw, ChemSketch, or ISIS/Draw (ChemDraw and Isis/draw are commercial software packages, ChemSketch is freeware.
Not all contributors have access to ChemDraw, so settings for a variety of software will need to be defined. If at all possible, we should try to agree on settings that are widely available (e.g., the standard ACS settings should probably be at least one option, though also see the points below).
ChemDraw eXchange file .cer: chemical/x-cerius MSI Cerius II format .c3d: chemical/x-chem3d Chem3D Format .chm: chemical/x-chemdraw ChemDraw file .cif: chemical/x-cif Crystallographic Information File, Crystallographic Information Framework Promulgated by the International Union of Crystallography .cmdf: chemical/x-cmdf CrystalMaker Data format ...
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