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Chemical File Format - Structure Data Format (SDF)
Structure Data Format (SDF) is a chemical file formats to represent multiple chemical
structure records and associated data fields. SDF was developed and published by Molecular Design Limited (MDL)
and became the the most widely used standard for importing and exporting information on chemicals.
Below is a sample chemical record in SDF format:
-CPSS- 0804941117
13 14 0 0 0 0 0 0 0 0 0
0.8400 -0.1600 0.0000 N 0 0 0 0 0 0 0 0
1.4800 0.4300 0.0000 N 0 0 0 0 0 0 0 0
0.0900 0.2700 0.0000 N 0 0 0 0 0 0 0 0
1.1100 1.2100 0.0000 C 0 0 0 0 0 0 0 0
0.2700 1.1200 0.0000 C 0 0 0 0 0 0 0 0
0.8400 -1.0300 0.0000 C 0 0 0 0 0 0 0 0
1.5300 1.9900 0.0000 C 0 0 0 0 0 0 0 0
1.0700 2.7400 0.0000 Cl 0 0 0 0 0 0 0 0
1.5900 -1.4600 0.0000 C 0 0 0 0 0 0 0 0
0.0800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0
1.5900 -2.3300 0.0000 C 0 0 0 0 0 0 0 0
0.0700 -2.3200 0.0000 C 0 0 0 0 0 0 0 0
0.8400 -2.7600 0.0000 C 0 0 0 0 0 0 0 0
2 1 1 0 2 0 0
3 1 1 0 2 0 0
4 2 2 0 2 0 0
5 3 2 0 2 0 0
6 1 1 0 2 0 0
7 4 1 0 2 0 0
8 7 1 0 2 0 0
9 6 1 0 1 0 0
10 6 2 0 1 0 0
11 9 2 0 1 0 0
12 10 1 0 1 0 0
13 12 2 0 1 0 0
4 5 1 0 2 0 0
13 11 1 0 1 0 0
> <Sample Ref.>
OC101-12
> <Melting Point>
41.00 - 43.00
> <B1 Record No.>
304
> <ID>
304
$$$$
Resources on SDF
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More on Structure Data Format (SDF)
Quick introduction with topic areas below: Details of SDF and other MDL file formats; Sample SDF file; DSSTox SDF files; Encouraging "clean SDF" standards for CRDs; Public SDF Tools...
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SD-format
Short but clear explanation of SDF format....
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CTfiles (chemical table files) Description in PDF - Including SD
Free download of PDF for MDL's published file formats for chemical structures, reactions, and data are widely used in the chemical software industry. In order to encourage the free exchange of chemical structures and related information, MDL has published...
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ChemFileBrowser - A win32 free sotfware for chemistry
ChemFileBrowser is a win32 free sotfware for chemistry designed to visualize and works with SDFile (MDLŽ format) to exchange and analyse information associated with chemical structure. It includes descriptors calculation like TPSA, molecular weight, HBd,...
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Chemical catalog - research and laboratory chemicals, biochemica
Welcome to our on-line compounds catalogue. Search for research chemicals and laboratory chemicals in our continually updated catalog of over 2,000 available biochemicals, laboratory and research chemicals. It offeres text Search and E-Catalog in database...
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Chemical file format - Wikipedia, the free encyclopedia
List of commonly used chemical MIME file formats including SDF....
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Chemtool development page
Chemtool is a small program for drawing chemical structures on Linux and Unix systems using the GTK toolkit under X11. Chemtool was originally written by Thomas Volk, then a student of chemistry and biology at the university of Ulm, Germany. SDF is suppor...
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Main Page - Open Babel
Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling, computational chemistry, and many related areas. Features includes: A...
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MN.CONVERT: Conversion of chemical file formats (SDF, MOL, MOL2,
CONVERT recognizes about 40 formats either by analyzing of the file's content or by using the file's extension (e.g. .mol, .smi, .sdf...), or the input format can also be specified....
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The SDF Toolkit in Perl 5
SDF or Structures Data File is a common file format developed by Molecular Design Limited to handle a list of molecular structures with associated properties. The file format has been published (Dalby et al., J. Chem. Inf. Comput. Sci. 1992, 32, 244-255)...
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