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kate-fie
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syndirella
Generates and scores synthetically practical elaborations from fragment screens
https://syndirella.readthedocs.io/en/latest/
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Template Selection
#55
kate-fie
opened
1 month ago
0
Add to_hippo format for input to pipeline
#54
kate-fie
opened
1 month ago
0
Profiling Pipeline
#53
kate-fie
opened
2 months ago
0
Errors in reactions
#52
kate-fie
opened
2 months ago
7
Format retrosynthesis output for manual review
#51
kate-fie
opened
2 months ago
0
documentation
#50
kate-fie
closed
2 months ago
0
documentation
#49
kate-fie
closed
2 months ago
0
documentation
#48
kate-fie
closed
2 months ago
0
Error with structuring to_hippo output
#47
kate-fie
opened
2 months ago
0
changing labels
#46
kate-fie
closed
3 months ago
0
seeing if these will fix some issues 🐛
#45
kate-fie
closed
3 months ago
0
seeing if these will fix some issues
#44
kate-fie
closed
3 months ago
0
seeing if these will fix some issues
#43
kate-fie
closed
3 months ago
0
output change
#42
kate-fie
closed
3 months ago
0
Refactor to provide optimal hippo output 🦛 and small output changes
#41
kate-fie
closed
3 months ago
0
Refactor
#40
kate-fie
closed
3 months ago
0
Possible change: structuring route into synthons
#39
kate-fie
opened
3 months ago
0
Better handling for unsuccessful base minimisation
#38
kate-fie
closed
3 months ago
1
not keeping .minimised.pdb anymore for space reasons
#37
kate-fie
closed
4 months ago
0
cleaning up and deprotections working 🧹
#36
kate-fie
closed
4 months ago
0
cleaning up formatting 🧹
#35
kate-fie
closed
4 months ago
0
adding more elaboration capability for pipeline 👩🔬
#34
kate-fie
closed
4 months ago
0
adding jobs for IRIS
#33
kate-fie
closed
4 months ago
0
full input csv capability ✅
#32
kate-fie
closed
4 months ago
0
Refactor
#31
kate-fie
closed
4 months ago
0
debugging the pipeline 🔨
#30
kate-fie
closed
4 months ago
0
complete + tested cobbler 👠
#29
kate-fie
closed
4 months ago
0
retrosynthesis search!!
#28
kate-fie
closed
4 months ago
0
🧚♀️Added fairy filters for finding additional cheaper reactants
#27
kate-fie
closed
4 months ago
0
Refactor
#26
kate-fie
closed
5 months ago
0
results and refactoring 👩🔬
#25
kate-fie
closed
5 months ago
0
🎨 added functionality to label expansions
#24
kate-fie
closed
5 months ago
0
😻 add PAINS_A filtering capability
#23
kate-fie
closed
5 months ago
0
🧌 finishing Fragmenstein implementation
#22
kate-fie
closed
5 months ago
0
Removing venv
#21
kate-fie
closed
5 months ago
0
🧐 testing
#20
kate-fie
closed
5 months ago
0
Refactor/organize code
#19
kate-fie
closed
5 months ago
0
Add number of rotatable bond scoring to final output
#18
kate-fie
closed
4 months ago
0
Add Fragalysis mol to each base compound directory to provide easy comparison
#17
kate-fie
closed
3 months ago
0
Specific exit vector expansion functionality
#16
kate-fie
opened
6 months ago
3
Edge cases for base compound placement
#15
kate-fie
closed
3 months ago
0
Add hit_names and ref_pdb to 2nd step output
#14
kate-fie
closed
3 months ago
0
Add extra descriptor columns to elaborations
#13
kate-fie
closed
3 months ago
0
Add interactive T-SNE plot output
#12
kate-fie
closed
3 months ago
1
Delete holo_minimised.pdb since all we need are .mol objects
#11
kate-fie
closed
7 months ago
0
Add apo structures of each base compound to place within each folder
#10
kate-fie
closed
6 months ago
1
Batch compounds by number of atom difference to base
#9
kate-fie
closed
7 months ago
0
Summary statistics of SMARTS
#8
kate-fie
closed
7 months ago
0
Send Max two step examples
#7
kate-fie
closed
7 months ago
0
Make timeline
#6
kate-fie
closed
7 months ago
0
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