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

• OEApplyChEMBL24SolubilityTransforms function

Command Line Interface

prompt> ChEMBLsolubility.py input.sdf output.sdf

Code

Download code

ChEMBLsolubility.py