Octanol water partition, Log10(C_oct/C_w) from .mol prediction.
- Training set: 13228 compounds from the PHYSPROP database.
- Descriptors: ECFP4 counted,
- Machine Learning Method: PLS-regression,
- Performance: R2=0.98,Q2=0.95
Example: add column t Chemical("C1C=CC(=O)CC1") name="mol"