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schwede
openstructure
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953adf49
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953adf49
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1 year ago
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Xavier Robin
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doc: add some specifics about the SDF format.
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@@ -51,7 +51,19 @@ radii.
SDF - Structured Data File
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Chemical-data file format.
Chemical table (Ctab) file format (V2000; read-only V3000 experimental support),
aka MDL Molfile.
The SDF format does not support residues, chains or atom names natively.
The SDF importer supports loading gzipped files, which are auto-detected by the
.gz file extension.
The reader assigns 1-based atom indices as atom names.
SDF files containing several molecules are loaded into distinct chains,
named after the molecule name in the MOLfile header with a numerical prefix.
Residues are named after the name in the MOLfile header as well.
Chains are written as separate molecules. If a chain contains more than one
residue, they will be merged into a single molecule.
*Recognized File Extensions*
.sdf, .sdf.gz
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