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OpenFreeEnergy
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konnektor
Algorithms for various Network Layouts and Tooling for planning FE Calculations
https://konnektor.readthedocs.io/
MIT License
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add test for minimal redundant network unreachable
#97
atravitz
opened
6 days ago
0
redundant mst generates one fewer edge than openfe expects
#96
atravitz
opened
6 days ago
0
make bare exception catching more explicit
#95
atravitz
opened
6 days ago
0
89 add tests to cover missing scorer behavior
#94
atravitz
closed
5 days ago
1
should NetworkPlanners require mappers?
#93
atravitz
opened
1 week ago
0
ExplicitNetworkGenerator missing unconnected nodes
#92
atravitz
opened
2 weeks ago
2
Update README.md
#91
RiesBen
closed
6 days ago
1
[WIP] Updating the example notebooks
#90
IAlibay
opened
3 weeks ago
1
add tests to cover missing scorer behavior
#89
atravitz
closed
4 days ago
1
pin rdkit to 2024.03.5
#88
atravitz
closed
3 weeks ago
1
bug in rdkit causing widget drawing to fail
#87
atravitz
closed
1 week ago
1
85 review docstrings
#86
atravitz
opened
1 month ago
1
Review docstrings
#85
atravitz
opened
1 month ago
0
adapting the Konnektor behavior to openfe.
#84
RiesBen
opened
1 month ago
5
Update how to install
#83
mikemhenry
closed
1 month ago
1
Add manifest so we can make sure to ship test and package data
#82
mikemhenry
closed
2 months ago
1
fix CI
#81
RiesBen
closed
2 months ago
2
Ci Fail for macOS
#80
RiesBen
closed
2 months ago
0
Fix CI
#79
IAlibay
closed
2 months ago
2
PyPi & conda-forge packaging
#78
IAlibay
closed
2 months ago
6
Change Network planning calls in jupyter notebook
#70
RiesBen
opened
2 months ago
0
Reformulate to new Gufe Structure
#69
RiesBen
opened
2 months ago
1
Are Network generators factories?
#68
IAlibay
opened
2 months ago
2
Add example notebook to sphinx documentation
#67
IAlibay
opened
3 months ago
0
Add .git-blame-ignore-revs for `black` commits
#66
IAlibay
opened
3 months ago
0
Sphinx docs
#65
RiesBen
closed
2 months ago
2
towards v1.0
#64
RiesBen
closed
2 months ago
3
Adding optional import ipycytoscape
#63
RiesBen
closed
3 months ago
0
Refactor black
#62
RiesBen
closed
3 months ago
2
fix algorithm NNedgesNetworkGenerator
#61
RiesBen
closed
2 months ago
1
NNodeEdges edge criterion
#60
RiesBen
closed
2 months ago
1
Second Konnektor example notebook
#59
jameseastwood
closed
1 month ago
2
Documentation_improvements: Jupyter Examples
#58
RiesBen
closed
3 months ago
4
Add other intermediate generator to wrapper
#57
LindeSchoenmaker
closed
3 months ago
1
Docs - NetworkPlanner!
#56
RiesBen
closed
3 months ago
0
Check MultiDiGraph problematic
#55
RiesBen
closed
2 months ago
1
Make code black
#54
RiesBen
closed
3 months ago
0
make ipycytoscape optional
#53
RiesBen
closed
3 months ago
0
Update visualisation of molecules to 2D
#52
Julicancode
closed
3 months ago
2
adding intermediate generator to konnektor
#51
RiesBen
closed
2 months ago
2
Twin star Network
#50
RiesBen
closed
5 months ago
2
make the environment more lean (only used imports there!
#49
RiesBen
closed
5 months ago
1
Network_Tools: Network Node Interpolation
#48
RiesBen
closed
2 months ago
0
Update docs
#47
RiesBen
closed
6 months ago
2
Updating readme.md
#46
RiesBen
closed
6 months ago
1
initial docs starter
#45
RiesBen
closed
6 months ago
2
Implementation: Build Scaffold Hop & Charge Change Network planner
#44
RiesBen
closed
6 months ago
0
Scaffold clustering
#43
richardjgowers
closed
6 months ago
2
Network generators
#42
RiesBen
closed
6 months ago
1
Unittests network tool & Concatenator refactor
#41
RiesBen
closed
6 months ago
2
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