Issues

• hbonds: prevent the same H atom to be part of multiple bonds

  chemfiles/cfiles#42 · Filter by author Luthaf opened on Jan 13, 2020

• Suggest --guess-bonds if no matching bond/angle was found in selection

  E-Easy
  chemfiles/cfiles#38 · Filter by author Luthaf opened on Mar 12, 2019
  1

• Add and use angle conversion function

  E-Easy
  chemfiles/cfiles#36 · Filter by author Luthaf opened on May 9, 2017

• Improve test coverage

  E-Easy
  chemfiles/cfiles#19 · Filter by author Luthaf opened on Apr 9, 2017

• Diffusion coefficient

  Algorithm
  chemfiles/cfiles#9 · Filter by author Luthaf opened on Oct 3, 2016

• wrap and unwrap algorithms

  Algorithm
  chemfiles/cfiles#8 · Filter by author Luthaf opened on May 13, 2016

• Guess symetry space group

  Algorithm
  chemfiles/cfiles#6 · Filter by author Luthaf opened on Mar 4, 2016

• Add missing hydrogen

  Algorithm
  chemfiles/cfiles#5 · Filter by author Luthaf opened on Mar 4, 2016

• Normal modes analysis

  Algorithm
  chemfiles/cfiles#3 · Filter by author Luthaf opened on Mar 4, 2016

• Power spectra

  Algorithm
  chemfiles/cfiles#2 · Filter by author Luthaf opened on Mar 4, 2016