MobleyLab/Lomap

Issues

• Handle chirality

  #13 opened 3 years ago by davidlmobley
  5

• Allow use of coordinates to select MCSS matching when desired

  #14 opened 3 years ago by davidlmobley
  8

• rdkit cannot kekulize mol to remvoe hydrogens

  #26 opened 3 years ago by shuail
  12

• Discuss support of rule sets and future handling of rules

  #8 opened 3 years ago by halx
  16

• Molecule RDkit sanitization

  #4 opened 3 years ago by nividic
  13

• Code splitting

  #3 opened 3 years ago by nividic
  23

• Error in installing Lomap with networkx 2/fix networkx 2 compatibility

  #33 opened 3 years ago by skfegan
  10

• Installing lomap via mobleylab conda channel

  #36 opened 3 years ago by ppxasjsm
  10

• Confusion about example output

  #41 opened 3 years ago by ppxasjsm
  2

• Include substantial test set, output graphics

  #25 opened 3 years ago by davidlmobley
  1

• Update documentation for output of mapping info; handling of different charges

  #17 opened 3 years ago by davidlmobley
  0

• Output problems for example.py and import problems for dbmol.py

  #35 opened 3 years ago by qfyu
  12

• Change the code to be compatible with networkx 2.0

  #30 opened 3 years ago by shuail
  0

• graph visualisation issues

  #37 opened 3 years ago by ppxasjsm
  3

• Finish getting `dev` branch up to speed and merged into master

  #40 opened 3 years ago by davidlmobley
  1

• Issues with current perturbation map generation

  #46 opened 3 years ago by ppxasjsm
  4

• MCS test fails with most recent version of rdkit

  #44 opened 3 years ago by ppxasjsm
  2

• Enhacement questions

  #39 opened 3 years ago by ppxasjsm
  14

• Problem specifying the hub molecule

  #42 opened 3 years ago by achantzis
  6

• Colouring code for connecting compounds in FEP

  #45 opened 3 years ago by achantzis
  7

• Wishlist

  #47 opened 3 years ago by ppxasjsm
  2

• Developper guide as a wiki page?

  #50 opened 3 years ago by ppxasjsm
  5

• Documentation

  #49 opened 3 years ago by ppxasjsm
  1

• [WIP] Lomap Refactoring

  #51 opened 3 years ago by nividic
  6

• How to plot the graph?

  #53 opened 4 years ago by kexul
  0

• can't read reference graph pickle

  #43 opened 6 years ago by ppxasjsm
  1

• Update to not pin to specific PyQt4 versions

  #12 opened 6 years ago by davidlmobley
  4

• Add support to python 3

  #1 opened 6 years ago by nividic
  3

• Total charge comparison threshold

  #19 opened 7 years ago by shuail
  9

• Add a fast graphing option

  #32 opened 7 years ago by shuail
  1

• Add a fingerprint similarity option to calculate the structure similarity

  #31 opened 7 years ago by shuail
  1

• output pickle files containing DBMolecules database with graph info

  #24 opened 8 years ago by shuail
  1

• add the function to layout infomation (filename, score, conectivity) in txt files

  #23 opened 8 years ago by shuail
  1

• improve the drawing function to layout the 2D structure

  #21 opened 8 years ago by shuail
  1

• change the max_mol_size in graph layout

  #20 opened 8 years ago by shuail
  1

• add the radial option in graphing

  #22 opened 8 years ago by shuail
  1

• Re-license under MIT

  #15 opened 8 years ago by davidlmobley
  3

• MCS atom mappings and hydrogens

  #9 opened 8 years ago by cgorgulla
  10

• Allowing different charges in the network graph

  #10 opened 8 years ago by cgorgulla
  3

• Network figure can have bad resolution

  #11 opened 8 years ago by cgorgulla
  5

• Rule mncar does not make any sense

  #5 opened 9 years ago by halx
  2