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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 ]
The CHARMM molecular dynamics package [4] can read and write a number of standard chemical and biochemical file formats; however, the CARD (coordinate) and PSF (protein structure file) are largely unique to CHARMM. The CARD format is fixed-column-width, resembles the PDB format, and is used exclusively for storing atomic coordinates.
Retrieval of structures from a network database based on CAS number, formula, or name; Retrieval of information on a molecule based on a drawing; Symbols such as partial charge and radicals; Reading MDL Molfiles, CML (Chemical Markup Language), ChemDraw binary format, ChemDraw XML text format [2] Writing MDL Molfiles, CML, ChemDraw XML text format
Save as: TIFF black/white bitmap with a resolution of 720 dpi (small molecules) to 240 dpi (large molecules) (in ChemDraw under the Options button in the Save as TIFF dialog). ChemDraw / ChemBioDraw 11 (2007) cannot save black and white TIFF images. Therefore, save as a 1200 dpi greyscale TIFF image and decrease the color depth to 2 bit (black ...
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.
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.
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.
CDX (ChemDraw Exchange) is a binary file type created by CambridgeSoft Corporation's ChemDraw chemical structure application. CDXML is the XML and preferred version of this format. CDX is the native file format used by ChemDraw to store molecular data, such as atoms, bonds, fragments, arrows and text in a tagged binary format, accurately.