Release 1.2 of the data set for the Supplementary Information for SAMPL7 Physical Properties challenge and the paper
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules. Shujie Fan, Hristo Nedev, Ranjit Vijayan, Bogdan I. Iorga, Oliver Beckstein. Journal of Computer-Aided Molecular Design 2021, doi: 10.1007/s10822-021-00407-4
Changes
- added missing original mol2 and pdb compound files #3