Issues

• Breaks with networkx 3.4

  kjappelbaum/moffragmentor#166 · Filter by author johannbrehmer opened on Nov 19, 2024
  1

• SBU's mapping_to_original_indices

  kjappelbaum/moffragmentor#165 · Filter by author vthost opened on Mar 9, 2023

• ABAMOI.cif fails fragmentation

  kjappelbaum/moffragmentor#164 · Filter by author kjappelbaum opened on Dec 24, 2022

• implement point of extension method for clustering

  kjappelbaum/moffragmentor#163 · Filter by author kjappelbaum opened on Dec 21, 2022

• fragmentation fails for TONTIB_clean.cif

  kjappelbaum/moffragmentor#155 · Filter by author kjappelbaum opened on Nov 14, 2022

• give reassemble in net option

  kjappelbaum/moffragmentor#154 · Filter by author kjappelbaum opened on Nov 12, 2022
  

• fix net for small unit cells

  bug
  kjappelbaum/moffragmentor#153 · Filter by author kjappelbaum opened on Nov 7, 2022
  1

  

• do not classify the formate in WIHSUD as bound solvent.

  kjappelbaum/moffragmentor#143 · Filter by author kjappelbaum opened on Nov 1, 2022
  2

• add terminal atoms to linker

  kjappelbaum/moffragmentor#142 · Filter by author kjappelbaum opened on Nov 1, 2022
  1

• MIJMAU_clean.ciffails

  wontfix
  kjappelbaum/moffragmentor#141 · Filter by author kjappelbaum opened on Nov 1, 2022

• RSM3415.cif no path in node cluster location

  wontfix
  kjappelbaum/moffragmentor#140 · Filter by author kjappelbaum opened on Nov 1, 2022
  1

• Wishlist/ideas for rewrite (major refactoring)

  kjappelbaum/moffragmentor#137 · Filter by author kjappelbaum opened on Nov 1, 2022

• make some of the protected attributes private

  kjappelbaum/moffragmentor#132 · Filter by author kjappelbaum opened on Oct 29, 2022

• write fragments into pormake input format

  kjappelbaum/moffragmentor#130 · Filter by author kjappelbaum opened on Oct 18, 2022
  7

• LIVREP is incorrectly sql

  kjappelbaum/moffragmentor#126 · Filter by author kjappelbaum opened on Oct 2, 2022
  2

• no RCSR code for ASUKEE01

  kjappelbaum/moffragmentor#121 · Filter by author kjappelbaum opened on Sep 29, 2022

• rename sbu to bu

  kjappelbaum/moffragmentor#118 · Filter by author kjappelbaum opened on Aug 30, 2022

• Look deeper in failing LASYOU

  bugnet
  kjappelbaum/moffragmentor#116 · Filter by author kjappelbaum opened on Aug 29, 2022 · v0.0.2
  3

• current Net implementation does not work if branching index is used via multiple images

  kjappelbaum/moffragmentor#106 · Filter by author kjappelbaum opened on Jul 27, 2022
  3

• In docs explain the capping molecules

  blocking
  kjappelbaum/moffragmentor#105 · Filter by author kjappelbaum opened on Jul 27, 2022

• add option to exclude all atoms we assigned to a linker from the node

  blocking
  kjappelbaum/moffragmentor#103 · Filter by author kjappelbaum opened on Jul 24, 2022
  1

• make net also work for "MOFs" without linker

  enhancement
  kjappelbaum/moffragmentor#100 · Filter by author kjappelbaum opened on Jul 22, 2022 · v0.0.2
  3

  

• issue for the failing nets for single metal

  kjappelbaum/moffragmentor#92 · Filter by author kjappelbaum opened on Jul 21, 2022
  12

  

• get structures with dummy atoms for the fragments

  blocking
  kjappelbaum/moffragmentor#88 · Filter by author kjappelbaum opened on Jul 21, 2022

• properly fix the __mul__ bug in the StructureGraph

  bughelp wanted
  kjappelbaum/moffragmentor#86 · Filter by author kjappelbaum opened on Jul 20, 2022