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.
- OEApplyChEMBL24SolubilityTransforms function
Command Line Interface¶
Usage: ./ChEMBLsolubility input.sdf output.sdf