SD File

SD File

SD files (*.sd; *.sdf), which were developed by MDL, are an important source of molecular data input for ADMET Predictor. ADMET Predictor supports both version 3000 and version 2000 SD files.

The default limit on SD file size is currently 100,000 molecules. If a larger SD file is opened, ADMET Predictor will display a warning message and provide you with several options. Advanced users may want to change the size limit in default settings using the FILE>>Preferences menu item.

ADMET Predictor can read SD files containing either 2D or 3D atomic coordinates. In the latter case, structures will be converted to 2D automatically for display, though the original 3D coordinates will be retained for calculation of 3D descriptors (if desired) and so that they can be exported again if desired.

SD files can also be treated as a source of query records rather than simply molecule records. This allows an SD file to serve as the equivalent of a query file (*.cqf) in a number of ADMET Predictor tasks, including substructure search, class generation and filtering.

By default, SD files exported from ADMET Predictor use version 2000 format. However, the File >> Export dialog provides an option to export an SD file in version 3000 format.