openforcefield/smarty

Issues

• Fix bottom of README

  #266 opened 6 years ago by bannanc
  0

• Improving efficiency of code in smirky - for future move proposal tools

  #261 opened 6 years ago by bannanc
  4

• Switch to main OpenEye releases rather than beta channel

  #219 opened 7 years ago by davidlmobley
  3

• Pin openforcefield version

  #262 opened 7 years ago by bannanc
  1

• Add code coverage

  #264 opened 7 years ago by bannanc
  2

• Clean up branches

  #243 opened 7 years ago by jchodera
  2

• Transition issues to openforcefield repo?

  #263 opened 7 years ago by bannanc
  2

• Remove `The-SMIRFF-force-field-format.md`

  #255 opened 7 years ago by bannanc
  2

• isinstance for file doesn't work in python3

  #252 opened 7 years ago by bannanc
  4

• SMIRKY scoring problem caused by repeat molecules

  #253 opened 7 years ago by bannanc
  11

• Discussing the importance of 3D structure and stereochemistry

  #225 opened 8 years ago by bannanc
  5

• Chemical Environments handling replacement strings incorrectly

  #248 opened 7 years ago by bannanc
  7

• Remove SMIRFF/SMIRNOFF and ChemicalEnvironment remnants from this repo

  #244 opened 7 years ago by jchodera
  8

• Potential speed up for smirky by removing chemical environment tracking

  #251 opened 7 years ago by bannanc
  8

• United-atom Types

  #220 opened 8 years ago by ramess101
  24

• Non-bonded potentials

  #221 opened 8 years ago by ramess101
  1

• Depicting molecules in python3

  #245 opened 7 years ago by bannanc
  1

• Find missing parameters in smirff99Frosst for DrugBank

  #216 opened 7 years ago by bannanc
  6

• How to treat base types in smarty

  #222 opened 7 years ago by bannanc
  14

• Convert_frcmod.py should take dates and authors from the smirffishFrcmod file

  #233 opened 7 years ago by bannanc
  4

• Issue with SMIRKY and typing molecules

  #236 opened 7 years ago by bannanc
  5

• Rename SMIRFF stuff to SMIRNOFF

  #193 opened 7 years ago by davidlmobley
  2

• Turn on zenodo for this repo

  #240 opened 7 years ago by davidlmobley
  2

• Migrate to new charging engine (waiting)

  #235 opened 7 years ago by davidlmobley
  3

• Smirky replaces initial VdW types with generic

  #238 opened 7 years ago by bannanc
  1

• Fix travis tests/builds failing due to timeout

  #228 opened 7 years ago by davidlmobley
  5

• More problems with MiniDrugBank: repeat molecules and generic parameters

  #226 opened 7 years ago by bannanc
  5

• MiniDrugBank atoms still not typed?

  #215 opened 7 years ago by bannanc
  3

• Main README is outdated with smarty changes

  #229 opened 8 years ago by bannanc
  1

• Errors when running SMIRKY on MiniDrugBank

  #223 opened 8 years ago by bannanc
  9

• SMARTY and SMIRKY examples

  #210 opened 8 years ago by bannanc
  2

• Duplicate Typenames lead to scoring errors

  #211 opened 8 years ago by bannanc
  8

• HasAlpha method won't work correctly if you use replacements

  #213 opened 8 years ago by bannanc
  3

• Test for smarty that includes all functionality

  #201 opened 8 years ago by bannanc
  2

• Elemental Sampler scoring incorrectly

  #202 opened 8 years ago by bannanc
  8

• In SMARTY remove any initial types that match zero atoms

  #205 opened 8 years ago by bannanc
  3

• Organization in the smarty init function

  #206 opened 8 years ago by bannanc
  2

• Ideal changes for smarty sampler

  #208 opened 8 years ago by bannanc
  4

• utils.read_molecules method deletes molecule title?

  #209 opened 8 years ago by bannanc
  3

• Dictionary AttributeError in score_utils.py (Python3 Related)

  #199 opened 8 years ago by nathanmlim
  5

• Remove forcefield from data package after it is made installable on other repo

  #204 opened 8 years ago by davidlmobley
  4

• Conda installing 0.1.4?

  #197 opened 8 years ago by davidlmobley
  2

• Need mechanism to (or example of) setting PBC/box vectors

  #196 opened 8 years ago by davidlmobley
  5

• Make utility function for merging systems

  #191 opened 8 years ago by davidlmobley
  1

• Matching molecules to topology atoms results in peculiar behavior for symmetric molecules

  #188 opened 8 years ago by davidlmobley
  9

• Trouble with smarty/smirky "trajectory" files

  #189 opened 8 years ago by bannanc
  3

• Make a utility taking systems into AMBER/GROMACS

  #184 opened 8 years ago by davidlmobley
  28

• Multi-component systems lose charges in subsequent components

  #186 opened 8 years ago by davidlmobley
  9

• Put AMBER99SBildn into SMIRNOFF format

  #192 opened 8 years ago by davidlmobley
  0

• Fix naming (?) issue with OpenMM nonbonded force methods

  #185 opened 8 years ago by davidlmobley
  3