Difference between revisions of "Sdf files"
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− | + | = The SD Format = | |
In their simplest form, SDF files include a molecular structure in the .mol format. | In their simplest form, SDF files include a molecular structure in the .mol format. | ||
− | But SDF files offer more possibilities | + | 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 ... | For more information on SDF format see ... | ||
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... tag content line 3 ... | ... tag content line 3 ... | ||
[Empty line to indicate the end of the tag] | [Empty line to indicate the end of the tag] | ||
+ | |||
For more information on SDF tags and how to read/write them see ... | For more information on SDF tags and how to read/write them see ... | ||
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The working group decided to use a set of tags to include the NMR data extracted from the NMR spectra in SDF files. | 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 | + | The labels of the NMReDATA tags all start with "NMREDATA_". |
Direct link to page describing the [[NMReDATA tag format|format of the "<NMREDATA_...>" tags]]. | Direct link to page describing the [[NMReDATA tag format|format of the "<NMREDATA_...>" tags]]. |
Latest revision as of 08:27, 12 October 2018
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_NAME> ... 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.