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microsoft
/
syntheseus
Package for Retrosynthetic Planning
https://microsoft.github.io/syntheseus/
MIT License
107
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14
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Fix coverage report upload in the CI
#101
kmaziarz
opened
1 day ago
0
Expose `stop_on_first_solution` as a CLI flag
#100
kmaziarz
opened
3 days ago
2
Fix `dictify` to handle torch tensors
#99
mrwnmsr
opened
1 week ago
1
Reuse search results when given a partially filled directory
#98
kmaziarz
closed
2 weeks ago
0
Make it easier to run search with custom models
#97
kmaziarz
closed
3 weeks ago
0
Fix constructor arguments in `ParallelReactionModel`
#96
kmaziarz
closed
3 weeks ago
1
About local_retro package
#95
liugangcode
closed
1 month ago
1
Shift the pandas dependency to the model packages
#94
kmaziarz
closed
2 months ago
0
Release v0.4.1
#93
kmaziarz
closed
4 months ago
0
Fix issues with GLN
#92
kmaziarz
closed
4 months ago
0
Fix incorrectly uploaded RetroKNN weights
#91
kmaziarz
closed
4 months ago
0
Add instructions for releasing a new stable version
#90
kmaziarz
closed
4 months ago
0
Fix the version release workflow
#89
kmaziarz
closed
5 months ago
0
Release v0.4.0
#88
kmaziarz
closed
5 months ago
0
Add a workflow to release a new stable version
#87
kmaziarz
closed
5 months ago
0
Improve typing of reaction metadata
#86
kmaziarz
closed
5 months ago
2
Add option to stop search after search graph exceeds a certain size
#85
AustinT
closed
5 months ago
0
Fix small bug in AND/OR graph validity check
#84
AustinT
closed
5 months ago
0
Add random search algorithm
#83
AustinT
closed
5 months ago
1
Update PaRoutes search tutorial
#82
AustinT
closed
5 months ago
6
Make basic classes from `interface` importable from top-level
#81
AustinT
closed
6 months ago
2
Add end-to-end tests for the CLI
#80
kmaziarz
closed
5 months ago
3
Add tutorial for integrating custom models and improve README
#79
kmaziarz
closed
6 months ago
1
Update docs and tutorials
#78
kmaziarz
closed
6 months ago
0
Enable docs versioning
#77
kmaziarz
closed
6 months ago
2
Further reduce code duplication between reaction classes
#76
kmaziarz
closed
6 months ago
0
Improve test coverage and error handling in single-step evaluation
#75
kmaziarz
closed
6 months ago
0
Simplify class hierarchy for reaction objects
#74
AustinT
closed
6 months ago
7
Unify backward reaction models from `search` and `reaction_prediction`
#73
AustinT
closed
6 months ago
6
Fix bugs recently introduced into the single-step eval script
#72
kmaziarz
closed
6 months ago
0
Add numpy 2 compatibility check to ruff
#71
AustinT
closed
6 months ago
2
Rename value function to search heuristic
#70
AustinT
closed
6 months ago
2
Make the data loader class work with relative paths
#69
kmaziarz
closed
7 months ago
0
Free extra disk space for the models tests
#68
kmaziarz
closed
7 months ago
0
Use unified reaction class in both `search` and `reaction_prediction`
#67
AustinT
closed
6 months ago
1
Fix small issues in the integration of Graph2Edits
#66
kmaziarz
closed
7 months ago
0
Integrate the Graph2Edits model
#65
kmaziarz
closed
7 months ago
3
Tutorials of MCTS or Retro* for single retro synthesis model 【Help wanted】
#64
zw-SIMM
closed
6 months ago
4
Add new compromise reaction class
#63
AustinT
closed
7 months ago
3
Improve retro* implementation
#62
AustinT
closed
7 months ago
1
Remove PredictionList
#61
AustinT
closed
7 months ago
1
Update installation guide in docs
#60
AustinT
closed
7 months ago
0
Mention installation from PyPI in the docs
#59
kmaziarz
closed
8 months ago
0
Potential merger of two reaction model classes
#58
AustinT
closed
6 months ago
6
Get all models to work on CPU
#57
kmaziarz
closed
8 months ago
0
Add flags to control canonicalization during data loading
#56
fiberleif
closed
6 months ago
3
Some Code Package Missing 【Help wanted】
#55
zw-SIMM
closed
8 months ago
3
Add a "Quick Start" tutorial
#54
kmaziarz
closed
8 months ago
1
Make single-step models less noisy
#53
kmaziarz
closed
8 months ago
0
Release v0.3.0
#52
kmaziarz
closed
8 months ago
0
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