Sdf files

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The SD Format

In their simplest form, SDF files include a molecular structure in the .mol format.

But SDF files offer more possibilities: they can include multiple structures and add meta data called "Tags" below the "Mol Block" of the file.

For more information on SDF format see ...

SDF tags

A SDF tag, has the following structure:

... tag content line 1 ... 
... tag content line 2 ... 
... tag content line 3 ...
[Empty line to indicate the end of the tag]

For more information on SDF tags and how to read/write them see ...

SDF tags including NMR data

The working group decided to use a set of tags to include the NMR data extracted from the NMR spectra in SDF files.

The labels of the NMReDATA tags all start with "NMREDATA_".

Direct link to page describing the format of the "<NMREDATA_...>" tags.