Difference between revisions of "SDF file"

Revision as of 14:13, 7 May 2013

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

$$$$

References

1. http://www.epa.gov/ncct/dsstox/MoreonSDF.html