SDF file
From BioUML platform
Revision as of 14:13, 7 May 2013 by BioUML wiki Bot (Talk | contribs)
- File format title
- SDF file
- Plugin
- biouml.plugins.chemoinformatics (chemoinformatics plugin)
SDF format
Structure Data Format (SDF) is a format developed by Molecular Design Limited (MDL). SDF files, also known as SD Files, are simple, ASCII text files that adhere to a strict format for representing multiple chemical structure records and associated data fields.
Example
NSC 2582 ccorina 04030319113D 1 1.00000 0.00000 CORINA 2.61 0041 25.10.2001 15 15 0 0 0 0 0 0 0 0 1 V2000 1.1439 4.1903 0.0129 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 -0.9733 -0.0437 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -2.7741 -0.0242 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3924 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0955 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -0.6795 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 1.4201 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 0.0368 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -0.7631 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 -1.9777 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -0.1086 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 1.9207 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.9756 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.6056 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 15 1 0 0 0 0 M END > 2582 $$$$