Apply ChEMBL solubility transformations¶
A utility that reads an input set of structures and outputs transformed structures along with annotations containing of the original data based on the matched pairs discovered from indexing solubility data from the [ChEMBL24-2018] data set.
See also
OEApplyChEMBL24SolubilityTransformsfunction
Command Line Interface¶
prompt> ChEMBLsolubility input.sdf output.sdf
Code¶
Download code