matteoferla/Fragmenstein

Issues

• MMFF constraints too strong

  #54 opened a month ago by matteoferla
  6

• PyRosetta > openMM

  #33 opened 2 years ago by matteoferla
  2

• Victor Atom.SetProp() Error

  #52 opened 8 months ago by kate-fie
  2

• Occassional NaN ∆G_bind but outcome no error

  #51 opened 9 months ago by matteoferla
  0

• Make explicit that the apo template means without ligands

  #50 opened 9 months ago by matteoferla
  0

• Import failure due to nglview

  #37 opened 9 months ago by matteoferla
  2

• Multiple possibilities of merged hits.

  #48 opened 9 months ago by HaotianZhangAI4Science
  3

• Bond angle errors using RDKit minimisation

  #49 opened 9 months ago by kate-fie
  3

• rdkit / pandas version broken

  #47 opened 10 months ago by james-vincent
  1

• NaN output for energy/RMSD using Wictor

  #46 opened a year ago by kate-fie
  4

• No PyRosetta mode (Wictor) breaks with PLIP (no Ligand)

  #45 opened a year ago by matteoferla
  1

• Choice of Victor in Laboratory not quite working

  #44 opened a year ago by kate-fie
  0

• CLI laboratory place gives `NotImplentedError`

  #43 opened a year ago by matteoferla
  1

• Mapping error in latest versions

  #42 opened a year ago by matteoferla
  1

• Wictor (Victor w/ no PyRosetta) does not dump files

  #39 opened a year ago by matteoferla
  1

• AtomicRenamer superseded by Fragmenstein

  #38 opened 2 years ago by noahharrison64
  1

• Continuous warning about Hs

  #31 opened 2 years ago by rsanchezgarc
  1

• Sanitisation issue

  #36 opened 2 years ago by matteoferla
  0

• Prepare Fragmenstein for bioisosteres

  #35 opened 2 years ago by matteoferla
  0

• Discard

  #34 opened 2 years ago by matteoferla
  0

• Minimized pdbs contain non pdb format lines at the end

  #32 opened 2 years ago by rsanchezgarc
  1

• Cleanup parameters

  #29 opened 2 years ago by matteoferla
  0

• setup dependencies versions are not fixed

  #25 opened 3 years ago by rsanchezgarc
  0

• custom MCS

  #23 opened 3 years ago by matteoferla
  4

• AttributeError: 'Monster' object has no attribute '_absorb'

  #7 opened 3 years ago by rsanchezgarc
  1

• 'Monster' object has no attribute 'joining_cutoff'

  #14 opened 3 years ago by rsanchezgarc
  1

• Partial charges from hits

  #24 opened 3 years ago by matteoferla
  0

• ligand - setting up Igor: runs for ever

  #22 opened 3 years ago by haroldgrosjean
  4

• Import pyrosetta within classes instead global scope

  #6 opened 3 years ago by rsanchezgarc
  6

• pip install problems

  #11 opened 3 years ago by rsanchezgarc
  2

• Expirational inspirations

  #1 opened 3 years ago by matteoferla
  1

• main branch tests failing

  #18 opened 3 years ago by rsanchezgarc
  2

• place mode: full bug

  #13 opened 4 years ago by rsanchezgarc
  1

• Questions regarding covalent_resi in Victor

  #3 opened 4 years ago by rsanchezgarc
  1

• Small bug victor.summarise()

  #12 opened 4 years ago by rsanchezgarc
  0

• Should we have a devel branch?

  #2 opened 4 years ago by rsanchezgarc
  2

• Tests failing

  #10 opened 4 years ago by rsanchezgarc
  2

• Problems with warheads

  #4 opened 4 years ago by rsanchezgarc
  1