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)
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Additional details
Related works
- Is supplement to
- https://github.com/MobleyLab/FreeSolv/tree/v0.52 (URL)