XDrawChem - AbsoluteAstronomy.com

XDrawChem is a free software

Free software

Free software, software libre or libre software is software that can be used, studied, and modified without restriction, and which can be copied and redistributed in modified or unmodified form either without restriction, or with restrictions that only ensure that further recipients can also do...

program for drawing chemical structural formula

Structural formula

The structural formula of a chemical compound is a graphical representation of the molecular structure, showing how the atoms are arranged. The chemical bonding within the molecule is also shown, either explicitly or implicitly...

s, available for Windows

Microsoft Windows

Microsoft Windows is a series of operating systems produced by Microsoft.Microsoft introduced an operating environment named Windows on November 20, 1985 as an add-on to MS-DOS in response to the growing interest in graphical user interfaces . Microsoft Windows came to dominate the world's personal...

, Unix

Unix

Unix is a multitasking, multi-user computer operating system originally developed in 1969 by a group of AT&T employees at Bell Labs, including Ken Thompson, Dennis Ritchie, Brian Kernighan, Douglas McIlroy, and Joe Ossanna...

, and Mac OS

Mac OS

Mac OS is a series of graphical user interface-based operating systems developed by Apple Inc. for their Macintosh line of computer systems. The Macintosh user experience is credited with popularizing the graphical user interface...

. It is distributed under the GNU GPL.

Major features

Fixed length and fixed angle drawing
Automatic alignment of figures
Detection of structures, text, and arrows, and their automatic placement
Can automatically draw rings and other structures - has all standard amino acid
Amino acid
Amino acids are molecules containing an amine group, a carboxylic acid group and a side-chain that varies between different amino acids. The key elements of an amino acid are carbon, hydrogen, oxygen, and nitrogen...

s and nucleic acid
Nucleic acid
Nucleic acids are biological molecules essential for life, and include DNA and RNA . Together with proteins, nucleic acids make up the most important macromolecules; each is found in abundance in all living things, where they function in encoding, transmitting and expressing genetic information...

s in a built-in library
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
Partial charge
A partial charge is a charge with an absolute value of less than one elementary charge unit .-Partial atomic charges:...

and radical
Radical (chemistry)
Radicals are atoms, molecules, or ions with unpaired electrons on an open shell configuration. Free radicals may have positive, negative, or zero charge...

s
Reading MDL Molfiles, CML (Chemical Markup Language
Chemical Markup Language
CML is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on XML Schema, the most robust and widely used system for precise information management in many areas...

), ChemDraw
ChemDraw
ChemDraw is a molecule editor developed by the cheminformatics company CambridgeSoft. ChemDraw is, along with Chem3D and ChemFinder, part of the ChemOffice suite of programs and is available for Macintosh and Microsoft Windows.-Features of ChemDraw 12.0:...

binary format, ChemDraw XML text format
Writing MDL Molfiles, CML, ChemDraw
ChemDraw
ChemDraw is a molecule editor developed by the cheminformatics company CambridgeSoft. ChemDraw is, along with Chem3D and ChemFinder, part of the ChemOffice suite of programs and is available for Macintosh and Microsoft Windows.-Features of ChemDraw 12.0:...

XML text format
Integration with OpenBabel
OpenBabel
OpenBabel is free software, a chemical expert system mainly used for converting chemical file formats. Due to the strong relationship to informatics this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix, and Mac OS...

, allowing XDrawChem to read and write over 20 different chemical file format
Chemical file format
This article discusses some common molecular file formats, including usage and converting between them.-Distinguishing formats:Chemical information is usually provided as files or streams and many formats have been created, with varying degrees of documentation. The format can be found by three...

s.
Image export in Portable Network Graphics (PNG), Windows bitmap, Encapsulated PostScript
Encapsulated PostScript
Encapsulated PostScript, or EPS, is a DSC-conforming PostScript document with additional restrictions which is intended to be usable as a graphics file format...

(EPS), and Scalable Vector Graphics
Scalable Vector Graphics
Scalable Vector Graphics is a family of specifications of an XML-based file format for describing two-dimensional vector graphics, both static and dynamic . The SVG specification is an open standard that has been under development by the World Wide Web Consortium since 1999.SVG images and their...

(SVG)
3D structure generation with the help of the external program BUILD3D
Simple spectra predictions, including 13C-NMR, 1H-NMR (based on additive rules and functional group lookup methods), and IR
Simple property estimation, including pKa, octanol-water partition coefficient, and gas-phase enthalpy
Enthalpy
Enthalpy is a measure of the total energy of a thermodynamic system. It includes the internal energy, which is the energy required to create a system, and the amount of energy required to make room for it by displacing its environment and establishing its volume and pressure.Enthalpy is a...

change.

Major features

See also