mojaie/MolecularGraph.jl

Issues

• Bond length

  #115 opened 2 months ago by Nick-Mul
  8

• Bug with rem_vertex! with next-to-edge atoms

  #113 opened 2 months ago by pw0908
  1

• Error for drawing 3D molecule

  #112 opened 3 months ago by berylgithub
  0

• TagBot trigger issue

  #52 opened 4 years ago by JuliaTagBot
  19

• Bug in SMARTS queries

  #76 opened 4 months ago by eahenle
  4

• Some oxygens appear to be SP3 hybridized and aromatic at the same time

  #100 opened a year ago by Boxylmer
  4

• Changes in atom valence and hybridization (v0.17.0)

  #111 opened 4 months ago by mojaie
  0

• Molecule metadata (e.g. option block in SDFile) behavior in the next version

  #110 opened 5 months ago by mojaie
  0

• API changes in v0.15.0

  #98 opened 5 months ago by mojaie
  0

• add format converter

  #96 opened a year ago by hhaensel
  13

• InChI layers missing from Mol object

  #107 opened 10 months ago by timoleistner
  1

• sdfilereader include associated data items

  #106 opened 10 months ago by timoleistner
  2

• Breaking changes in version 0.16.0

  #105 opened 10 months ago by mojaie
  0

• Merging edgemincyclebasis into Graphs.jl

  #101 opened a year ago by antonhinneck
  1

• Will has_exact_match care about trivial hydrogens or chiral centers?

  #102 opened a year ago by Boxylmer
  2

• Coulomb matrices calculation

  #99 opened a year ago by DoktorMike
  2

• mol to smiles function (solving)

  #67 opened 3 years ago by Leticia-maria
  2

• Notes on upgrading to version 0.14.0

  #89 opened a year ago by mojaie
  1

• coordgen does not work with Julia 1.9

  #93 opened a year ago by mojaie
  1

• Performance of common substructure/maximalcliques

  #50 opened 4 years ago by timholy
  4

• name clash with Base.VERSION

  #92 opened 2 years ago by hhaensel
  3

• Erroneous catching of diasteromers

  #91 opened 2 years ago by Boxylmer
  1

• Update and expand 3D display functions?

  #88 opened 2 years ago by tmcgrath325
  4

• How does one go about generating the 3D visualization?

  #74 opened 2 years ago by DoktorMike
  1

• bond aromaticity not stored in `SmilesBond`

  #75 opened 2 years ago by eahenle
  21

• RDKit GetMolFrags equivalent?

  #73 opened 2 years ago by longemen3000
  1

• `UndefVarError: libcoordgen not defined` when drawing a molecule

  #68 opened 2 years ago by SimonEnsemble
  7

• V3000 format

  #60 opened 2 years ago by hhaensel
  6

• Breaking changes in v0.10.0

  #58 opened 2 years ago by mojaie
  2

• Atom color set

  #49 opened 2 years ago by mojaie
  1

• MolecularGraph.Graph -> Graphs.jl

  #81 opened 2 years ago by mojaie
  6

• precalculate! doesn't cache isaromatic(mol::MolGraph) property.

  #86 opened 2 years ago by Boxylmer
  2

• Support for parsing smiles with per-atom labels e.g. atom mapping

  #87 opened 2 years ago by doncamilom
  5

• How can I add a bond between two fragments, given their fragment indices?

  #85 opened 2 years ago by Boxylmer
  5

• How are SMILES atoms parsed to the indices used in MolecularGraph?

  #84 opened 2 years ago by Boxylmer
  2

• sethighlight! doesn't work on single carbon atoms in skeletal notation

  #82 opened 2 years ago by Boxylmer
  3

• Bump minimum Julia requirement to 1.6

  #80 opened 2 years ago by mojaie
  2

• Make GraphMol extend AbstractGraph?

  #79 opened 2 years ago by eahenle
  3

• Running the package on REPL

  #66 opened 2 years ago by Leticia-maria
  3

• Implement the package in Pluto.jl

  #64 opened 2 years ago by Leticia-maria
  11

• Morgan Fingerprint

  #72 opened 3 years ago by CaiYitao
  4

• R-Group and text node

  #71 opened 3 years ago by mojaie
  0

• `isatomvisible` kwarg to allow drawing of carbon atoms?

  #69 opened 3 years ago by SimonEnsemble
  4

• Integrating MolecularGraph.jl with Gtk

  #65 opened 3 years ago by Leticia-maria
  2

• Add reactions

  #61 opened 3 years ago by hhaensel
  0

• Re-design of MCS calculation functions

  #57 opened 3 years ago by mojaie
  1

• Parse % symbols for ring closures in SMILES

  #56 opened 4 years ago by mojaie
  0

• Monomorphism mapping algorithm and its performance

  #48 opened 4 years ago by mojaie
  1

• MMP

  #55 opened 4 years ago by mojaie
  0

• New release?

  #51 opened 4 years ago by timholy
  4