1.2

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

1.1

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

(Release 1.1 only updates metadata)

1.0

Supplementary information and data for 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, https://doi.org/10.1007/s10822-021-00407-4

0.1 (review)

Release for paper submission. Should be complete but could be updated in response to reviewers, users, or if we realize that we forgot something. With paper acceptance a 1.0 will be released.

empty

Empty release to obtain the initial zenodo DOI. Data will follow.