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mojaie
/
MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
MIT License
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Molecule metadata (e.g. option block in SDFile) behavior in the next version
#110
mojaie
opened
1 week ago
0
Create NEWS.md
#109
timholy
closed
1 month ago
1
CompatHelper: bump compat for MakieCore to 0.8, (keep existing compat)
#108
github-actions[bot]
closed
1 month ago
0
InChI layers missing from Mol object
#107
timoleistner
opened
5 months ago
1
sdfilereader include associated data items
#106
timoleistner
closed
5 months ago
2
Breaking changes in version 0.16.0
#105
mojaie
opened
6 months ago
0
CompatHelper: bump compat for MakieCore to 0.7, (keep existing compat)
#104
github-actions[bot]
closed
7 months ago
0
CompatHelper: add new compat entry for Statistics at version 1, (keep existing compat)
#103
github-actions[bot]
closed
7 months ago
0
Will has_exact_match care about trivial hydrogens or chiral centers?
#102
Boxylmer
closed
8 months ago
2
Merging edgemincyclebasis into Graphs.jl
#101
antonhinneck
closed
7 months ago
1
Some oxygens appear to be SP3 hybridized and aromatic at the same time
#100
Boxylmer
opened
10 months ago
3
Coulomb matrices calculation
#99
DoktorMike
closed
11 months ago
2
API changes in v0.15.0
#98
mojaie
closed
3 weeks ago
0
Hh inchi
#97
hhaensel
opened
1 year ago
0
add format converter
#96
hhaensel
opened
1 year ago
13
Support sdf and mol generation from inchi string
#95
hhaensel
closed
1 year ago
1
CompatHelper: add new compat entry for DelimitedFiles at version 1, (keep existing compat)
#94
github-actions[bot]
closed
1 year ago
1
coordgen does not work with Julia 1.9
#93
mojaie
closed
1 year ago
1
name clash with Base.VERSION
#92
hhaensel
closed
1 year ago
3
Erroneous catching of diasteromers
#91
Boxylmer
closed
1 year ago
1
Expand 3D drawing utilities
#90
tmcgrath325
closed
1 year ago
2
Notes on upgrading to version 0.14.0
#89
mojaie
closed
1 year ago
1
Update and expand 3D display functions?
#88
tmcgrath325
closed
1 year ago
4
Support for parsing smiles with per-atom labels e.g. atom mapping
#87
doncamilom
opened
1 year ago
5
precalculate! doesn't cache isaromatic(mol::MolGraph) property.
#86
Boxylmer
closed
1 year ago
2
How can I add a bond between two fragments, given their fragment indices?
#85
Boxylmer
closed
1 year ago
5
How are SMILES atoms parsed to the indices used in MolecularGraph?
#84
Boxylmer
closed
1 year ago
2
Commented checks for atom visibility (issues/82)
#83
Boxylmer
closed
1 year ago
2
sethighlight! doesn't work on single carbon atoms in skeletal notation
#82
Boxylmer
closed
1 year ago
3
MolecularGraph.Graph -> Graphs.jl
#81
mojaie
closed
1 year ago
6
Bump minimum Julia requirement to 1.6
#80
mojaie
closed
1 year ago
2
Make GraphMol extend AbstractGraph?
#79
eahenle
closed
1 year ago
3
Delete Manifest.toml
#78
eahenle
closed
1 year ago
5
Base.multimedia.display(mol)
#77
eahenle
closed
1 year ago
3
Bug in SMARTS queries
#76
eahenle
opened
1 year ago
4
bond aromaticity not stored in `SmilesBond`
#75
eahenle
closed
1 year ago
21
How does one go about generating the 3D visualization?
#74
DoktorMike
closed
1 year ago
1
RDKit GetMolFrags equivalent?
#73
longemen3000
closed
1 year ago
1
Morgan Fingerprint
#72
CaiYitao
opened
2 years ago
4
R-Group and text node
#71
mojaie
opened
2 years ago
0
C visible, transparent atom labels
#70
SimonEnsemble
opened
2 years ago
6
`isatomvisible` kwarg to allow drawing of carbon atoms?
#69
SimonEnsemble
opened
2 years ago
4
`UndefVarError: libcoordgen not defined` when drawing a molecule
#68
SimonEnsemble
closed
1 year ago
7
mol to smiles function (solving)
#67
Leticia-maria
opened
2 years ago
2
Running the package on REPL
#66
Leticia-maria
closed
1 year ago
3
Integrating MolecularGraph.jl with Gtk
#65
Leticia-maria
closed
2 years ago
2
Implement the package in Pluto.jl
#64
Leticia-maria
closed
1 year ago
11
Corrections for extended molfile support and rdfilereader support of bare rxn files
#63
hhaensel
closed
2 years ago
6
add support for V3000 format and rxn files
#62
hhaensel
closed
2 years ago
4
Add reactions
#61
hhaensel
closed
2 years ago
0
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