What this tool does
Structure-data (SD-) files may contain values for various properties saved under each of the records. These are indicated using angled brackets, as in the following extract:
> <TORSDO> F 3 > <SCORE> -4.9 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000
This tool extracts properties for all molecules saved within an input SD-file, using RDKit, and saves them to tabular format.
Input
An SD-file. The properties to be extracted can also be specified, separated with a comma; for example, SCORE,RMSD_LB,RMSD_UB.
If the field is left blank, all properties found in the SD-file will be saved, excluding properties with values that contain newline or tab characters, which would disrupt the tabular format.
Output
Tabular file, where each property is shown in a separate column, with compounds found in the SD-file listed in each row:
Name RMSD_LB RMSD_UB SCORE pose1 0.0 0.0 -4.9 pose2 0.118 2.246 -4.9 pose3 2.96 5.795 -4.9 pose4 2.958 5.379 -4.8 pose5 2.763 5.379 -4.5 pose6 3.106 4.85 -4.4 pose7 2.847 5.816 -4.4 pose8 3.964 5.892 -4.3 pose9 3.971 6.363 -4.3