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[v2.0.0] CustomKinFragLib release #67

Merged
merged 414 commits into from
Sep 18, 2024
Merged

[v2.0.0] CustomKinFragLib release #67

merged 414 commits into from
Sep 18, 2024

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PaulaKramer
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@PaulaKramer PaulaKramer commented Apr 16, 2024 •
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Description

Adding customkinfraglib functionalities.

Todos

Status

  • Ready to go

@sonjaleo
exploratory notebook and file for retrosynthesis
91fad4d
@sonjaleo
cleaned up notebook to run in background
d3dc049
@sonjaleo
removed subset use
d485cf7
@sonjaleo
changing file to untracked retro_tmp.txt file
ae23b31
@sonjaleo
added check if file already exists, if not request all pairs
a08a287
@sonjaleo
changed file
951e29d
@sonjaleo
adding redo package to environment and code
fd84106
@sonjaleo
retro fcts working, clean up files not needed, move retro file to data
9def9e9
@sonjaleo
rename notebook from 1_5 to 1_4
20d5fdb
@sonjaleo
fix missing imports
ac02da9
@sonjaleo
added check if all pairs were requested; added plots
ffcee2f
@sonjaleo
added descriptions in notebook and xlabel in plots
985fe61
@sonjaleo
correction of path to Brenk file
cab9bf0
@sonjaleo
added shape of fragment library after first filtering steps
bd50b76
@sonjaleo
removed duplicated code
32bddaa
@sonjaleo
added cell showing fragment library
0685d5e
@sonjaleo
changed using ids instead iterating through molecules
eb18809
@sonjaleo
added mol variable in function
0ff3496
@sonjaleo
try to fix CI error, pytest runs locally without error
a8af8b1
@sonjaleo
added print(pair_df)
322f50a
@sonjaleo
added functions to notebook
6aee1b6
@sonjaleo
added pair_df.shape and NBVAL comment
270388e
@sonjaleo
added some docstrings, output check in CI error cell
ab5c206
@sonjaleo
check some more cell output
d09b8cb
@sonjaleo
added another check above error cell
f6e25fa
@sonjaleo
added nbval checks to every filter step
b9ea528
@sonjaleo
look if bb filter is the problem
862f744
@sonjaleo
quick fixes for CI problems, push to run in background [skip ci]
c6c1211
@sonjaleo
removed using subset for testing [skip ci]
ef763a1
@sonjaleo
save new askcos results to tmp file to switch branch [skip ci]
32f032e
kabu00002 and others added 29 commits May 27, 2024 09:26
@kabu00002
Merge pull request #69 from volkamerlab/fixing_askcos
ad138e8 
Fixing askcos
@kabu00002
wip update
03592a7
@kabu00002
running notebook
a633d4c
@kabu00002
finalized
17c7950
@kabu00002
added missing HTML
3c10589
@kabu00002
solving merge conflict
cc98cdd
@kabu00002
fixed HTML
0125ee6
@kabu00002
auto reload
04786e1
@kabu00002
Merge pull request #71 from volkamerlab/update_custom_kinfraglib
ec4c3ae 
Update custom kinfraglib
@PaulaKramer
rerun notebook
14c42b3
@PaulaKramer
increase time out, ignore custom notebook 2_3
07a4ab2
@PaulaKramer
change CI build status to master
65b2b9c
@PaulaKramer
format readme
5de064d
@PaulaKramer
github action badge fix
e1d354b
@PaulaKramer
ci timeout
a700a00
@PaulaKramer
change paths in 4_4
2fd280f
@PaulaKramer
more path changes 4_4
100b07c
@kabu00002
remove files before writing lib (custom kinfraglib)
7763beb
@PaulaKramer
Merge pull request #73 from volkamerlab/custom_ci
c22109a 
Fix CI for customKinFragLib
@kabu00002
rerunning affected notebooks
920d725
@kabu00002
removed B2
6b741aa
@kabu00002
Merge pull request #74 from volkamerlab/cleanup_library_before_writing
99870d9 
remove files before writing lib (custom kinfraglib)
@PaulaKramer
Merge branch 'dev' into paper_notebook_fixes
7317791
@PaulaKramer
update paper plots
efe373d
@PaulaKramer
Merge pull request #72 from volkamerlab/paper_notebook_fixes
f91c084 
Rerun custom notebook 2.3
@PaulaKramer
add fragment statistics to notebook 2_3
cc51094
@PaulaKramer
checking readmes
ba2b845
@PaulaKramer
Merge pull request #76 from volkamerlab/readme_changes
1d606b6 
Proofreading readme
@PaulaKramer
Merge branch 'master' into dev
fd62244
@PaulaKramer PaulaKramer merged commit 4b801b2 into master Sep 18, 2024
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5 participants
@PaulaKramer @sonjaleo @dominiquesydow @bp-kelley @kabu00002