diff --git a/modules/io/doc/structure_formats.rst b/modules/io/doc/structure_formats.rst index 42aca88269d1c5ed6c5d6f2ba940aa43c3c597bb..1ed16923ca17cf853b724424775df561a173a73d 100644 --- a/modules/io/doc/structure_formats.rst +++ b/modules/io/doc/structure_formats.rst @@ -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