XDrawChem
 Xdrawchem is a 2D
editor for chemical structures and reactions.
It mirrors the
abilities of the commercial ChemDraw suite and has file compatibility
with it as well as other chemical formats through OpenBabel.
It can read and write MDL Molfiles, and read ChemDraw text and
binary files, to allow sharing between XDrawChem and other chemistry
applications, and it can create images in popular formats like PNG and
EPS.
Open Babel is a chemical toolbox designed to speak the many languages
of chemical data.
Features include:
- Fixed length, fixed angle drawing
- Automatic alignment of figures. Detects structures, text,
and arrows and places them automatically
- Automatically draw rings and other structures - has all
standard amino acids and nucleic acids in built-in library
- Retrieve structures from a network database based on CAS
number, formula, or name. Can also retrieve information on a molecule
in a drawing
- Draw symbols such as partial charge, radicals, etc
- Read MDL Molfiles, CML [Chemical Markup Language, defined
in J. Chem. Inf. Comput. Sci.39(1999), 928-942], ChemDraw binary
format, ChemDraw XML text format
- Write MDL Molfiles, CML, ChemDraw XML text format
- Also read and write any format supported by the current
release of OpenBabel.
- Export pictures in PNG, Windows bitmap (*.bmp),
Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG)
- Generate 3-D structures with the help of the external
program BUILD3D
- Online help, including tool tips
- 13C-NMR prediction, based on Bremser W, Mag. Res.
Chem.23(4):271-275
- 1H-NMR prediction, based on additive rules and functional
group lookup methods, described in Pretsch, Clerc, Seibl, Simon,
"Tables of Spectral Data for Structure Determination of Organic
Compounds", 2ed., 1989, Springer-Verlag
Simple IR prediction
- Simple pKa estimation
- Octanol-water partition coefficient estimation
- Reaction analysis: gas-phase enthalpy change estimate, 1H
NMR and 13C NMR comparison
- Integration with OpenBabel, allowing XDrawChem to read and
write over 20 different chemical file formats
Last Updated Friday, April 25 2008 @ 04:49 PM EDT
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