Published January 26, 2018 | Version v0.52
Software Open

MobleyLab/FreeSolv: Version 0.52

  • 1. University of California, Irvine
  • 2. @MobleyLab
  • 3. Memorial Sloan Kettering Cancer Center

Description

  • Remove redundant molecule mobley_4689084 (which duplicates mobley_352111 , had the same experimental value, and a calculated value within uncertainty)
  • Add utility functionality to easily check for duplicates; rebuild database after removing above duplicate and checking for others
  • Update reference for calculated values to refer to the J Chem Engr Data reference.

These changes were made to the repo some eight months ago but apparently I forgot to make a new release at that time.

Files

MobleyLab/FreeSolv-v0.52.zip

Files (44.2 MB)

Name Size Download all
md5:9325d521ca4e737104c9066c5820b7a6
44.2 MB Preview Download

Additional details

Related works