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.