Issues

• Erroneous nitrates in SDF files

  MobleyLab/FreeSolv#55 · Filter by author IAlibay opened on Jul 1, 2025
  2

• Potential issues with the experimental hydration free energies for mobley_4850657 (methanesulfonyl chloride) and mobley_9201263 (methyl methanesulfonate)?

  MobleyLab/FreeSolv#54 · Filter by author xiaowei-xie2 opened on Jun 12, 2025
  6

• Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz

  MobleyLab/FreeSolv#53 · Filter by author dingye18 opened on Nov 19, 2024
  5

• Is gromacs_energies available to download anywhere?

  MobleyLab/FreeSolv#52 · Filter by author xiaowei-xie2 opened on Apr 4, 2023
  4

• mobley_3323117 (sulfolane) has non-standard SMILES

  MobleyLab/FreeSolv#51 · Filter by author jchodera opened on Dec 10, 2022
  4

• gromacs-mdp:with verlet lists rcoulomb!= rvdw is not supported

  MobleyLab/FreeSolv#49 · Filter by author yuchen22 opened on Jun 16, 2021
  3

• Sanitize SDF files

  MobleyLab/FreeSolv#48 · Filter by author proteneer opened on Sep 10, 2020

• Problems with processing some SMILES - omega returned error code 0

  MobleyLab/FreeSolv#47 · Filter by author kadiliissaar opened on May 14, 2020

• GAFF version

  MobleyLab/FreeSolv#44 · Filter by author nhenriksen opened on Mar 29, 2018
  5

• Set up Travis-CI testing

  MobleyLab/FreeSolv#42 · Filter by author davidlmobley opened on Jun 15, 2017

• Make CHARMM input files via ParmEd

  MobleyLab/FreeSolv#35 · Filter by author davidlmobley opened on Feb 20, 2017

• Update column names to be more informative

  MobleyLab/FreeSolv#33 · Filter by author jchodera opened on Feb 17, 2017
  2

• Flag molecules with possibly problematic tautomers (and investigate tautomers for them)?

  MobleyLab/FreeSolv#29 · Filter by author davidlmobley opened on Jan 30, 2017

• Protocol for generating solvated input files for various codes (AMBER, gromacs)

  MobleyLab/FreeSolv#22 · Filter by author jchodera opened on Apr 17, 2015
  1

• Decide what additional data we want pulled from the source literature/what instructions to give

  MobleyLab/FreeSolv#18 · Filter by author davidlmobley opened on Feb 17, 2015

• Should SDF files contain other fields from database?

  MobleyLab/FreeSolv#14 · Filter by author jchodera opened on Oct 31, 2014
  2

• Which database format should store primary data?

  MobleyLab/FreeSolv#9 · Filter by author jchodera opened on Oct 18, 2014
  2