sdf
What is a .sdf file?
chemical/x-mdl-sdfile
SDF (Structure-Data File) is MDL's multi-record chemistry format. Each record is a molfile — a counts line, an atom block, and a bond block — followed by tagged data fields written as `> <NAME>` lines with their values, and terminated by a `$$$$` delimiter. It is how compound libraries with per-molecule properties are shipped between cheminformatics tools.
How to use a .sdf file
Use an example .sdf file to test cheminformatics readers and property extractors, verifying record splitting on the `$$$$` delimiter, that data fields are associated with the right structure, and that a malformed record does not consume the rest of the file.
Download example .sdf files
- Ethanol — SDfile With Data Fields (.sdf)An SDfile wrapping the identical ethanol molfile plus five tagged data fields and the mandatory $$$$ terminator. The property block syntax — a header line, a value and a blank line — is where SDfile parsers usually diverge from molfile parsers.
- Three-Molecule SDfile Library — Multi-Record (.sdf)Three molecules of different sizes in one SDfile, each with its own connection table and four data fields, separated by the $$$$ terminator. It is the fixture for streaming SDfile readers that have to split on the terminator rather than load the whole file.