martimunicoy/peleffy

Issues

• Error when use_peleffy: true in both versions of pele_platform

  #165 opened 3 years ago by etiur
  0

• Error at generating template files with peleffy

  #156 opened 3 years ago by etiur
  2

• --chain flag error when dealing with pdb containing only the ligand

  #157 opened 3 years ago by ignasipuch
  0

• Alchemistry docs

  #160 opened 3 years ago by martimunicoy
  0

• Diferent Schrodinger versions causes parsing error in ffld_output

  #148 opened 3 years ago by laumalo
  0

• Extend support to openff 2.0.0 and test it

  #150 opened 3 years ago by laumalo
  0

• Add examples for peleffy 1.3.0

  #141 opened 3 years ago by martimunicoy
  0

• Fix documentation API links

  #128 opened 3 years ago by laumalo
  0

• Load parameters from JSON

  #130 opened 3 years ago by laumalo
  0

• Support for python 3.8

  #138 opened 3 years ago by martimunicoy
  0

• Multiple molecules in the input PDB file

  #139 opened 3 years ago by laumalo
  0

• Peleffy parameters for a macrocycle causes infinte loop in PELE

  #133 opened 3 years ago by cescgina
  2

• Parents order altered

  #132 opened 4 years ago by carlesperez94
  0

• Solvent class compatible with multiple topologies

  #122 opened 4 years ago by martimunicoy
  1

• Error in peleffy.topology.molecule.Molecule._pdb_checkup()

  #124 opened 4 years ago by carlesperez94
  2

• Add CLI option for mae charges

  #123 opened 4 years ago by martimunicoy
  1

• Explanatory error messages when using an invalid Impact template

  #119 opened 4 years ago by martimunicoy
  0

• Openforcefield-0.8.3 upgrade

  #120 opened 4 years ago by martimunicoy
  1

• Load parameters from an Impact file

  #93 opened 4 years ago by martimunicoy
  3

• Allow the assignment of external partial charges

  #80 opened 4 years ago by martimunicoy
  2

• Create new molecule silently

  #116 opened 4 years ago by cescgina
  5

• Integrate method for the OPLS OBC parameters

  #78 opened 4 years ago by martimunicoy
  4

• Check out input PDB files prior parameterizing

  #77 opened 4 years ago by martimunicoy
  2

• Compatibility with OpenFF allow_undefined_stereo parameter

  #91 opened 4 years ago by martimunicoy
  0

• Extend support to openff-1.3.0 and test it

  #87 opened 4 years ago by martimunicoy
  0

• Improve parameterization API

  #98 opened 4 years ago by martimunicoy
  0

• Add tests for solvent writers

  #104 opened 4 years ago by martimunicoy
  2

• Add RDKit initializer for Molecule class

  #105 opened 4 years ago by martimunicoy
  0

• Invalid atom ordering in Impact template

  #108 opened 4 years ago by martimunicoy
  1

• Rotamer libraries write molecule's name not tag

  #109 opened 4 years ago by martimunicoy
  0

• Different names for charge methods in forcefield selector and main for OPLS

  #113 opened 4 years ago by cescgina
  0

• No matching found when assigning connectivity through template

  #111 opened 4 years ago by cescgina
  3

• Report the basic guideline of the Impact template in the documentation

  #110 opened 4 years ago by martimunicoy
  0

• Support OpenFF's constraints

  #102 opened 4 years ago by martimunicoy
  0

• Support OpenFF's LibraryCharges

  #101 opened 4 years ago by martimunicoy
  0

• Correction of bad geometries

  #95 opened 4 years ago by carlesperez94
  1

• Add individual tests for the RDKit toolkit

  #96 opened 4 years ago by martimunicoy
  0

• Impact class needs to be tested

  #65 opened 4 years ago by martimunicoy
  4

• Change repository name

  #72 opened 4 years ago by martimunicoy
  1

• OPLS2005 would not keep PDB atom names

  #73 opened 4 years ago by martimunicoy
  0

• Missing charge module in conda package

  #76 opened 4 years ago by cescgina
  0

• Missing dummy propers in OPLS

  #83 opened 4 years ago by martimunicoy
  0

• Allow ligand core to be in an edge

  #61 opened 4 years ago by martimunicoy
  2

• Proper dihedrals with idivf different from 1

  #67 opened 4 years ago by martimunicoy
  1

• Full compatibility with OPLS2005 force field

  #64 opened 4 years ago by martimunicoy
  0

• Test main.py function

  #71 opened 4 years ago by martimunicoy
  0

• Test offpele with complex non-standard residues

  #81 opened 4 years ago by martimunicoy
  1

• Specify dependency versions

  #75 opened 4 years ago by martimunicoy
  0

• Wrong molecule tag is written to PDB files

  #57 opened 4 years ago by martimunicoy
  0

• Allow a different RDKit conformer to be set to offpele's molecule

  #60 opened 4 years ago by martimunicoy
  0