uiocompcat tmcinvdes issues

uiocompcat / tmcinvdes

Public repository for preprint "Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes"

MIT License

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issues

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Re addition of changes from #20

#49 Strandgaard96 closed 5 days ago
0
Implement explicit (12->13) parsing

#48 tlinjordet closed 1 month ago
1
Make (12->13) explicit

#47 tlinjordet closed 1 month ago
0
Update path references for sampled ligands

#46 tlinjordet closed 1 month ago
0
Dataflow for isolated ligands

#45 tlinjordet opened 1 month ago
1
Update with feedback

#44 tlinjordet closed 1 month ago
0
Finalize for v1.0

#43 tlinjordet closed 1 month ago
0
Updated links to JT-VAE repo as it was renamed

#42 Strandgaard96 closed 1 month ago
3
Apply requested spelling changes

#41 tlinjordet closed 1 month ago
0
Update (10->11), (11->12), and (12->13), closing #39

#40 tlinjordet closed 1 month ago
1
Update (10->11), (11->12), (12->13)

#39 tlinjordet closed 1 month ago
0
Update (8->9) and (8->10), closing #37

#38 tlinjordet closed 1 month ago
1
Update (8->9) and (8->10)

#37 tlinjordet closed 1 month ago
0
Update (7->8), closing #35

#36 tlinjordet closed 1 month ago
0
Update (7->8)

#35 tlinjordet closed 1 month ago
0
Update (6->7), closing #33

#34 tlinjordet closed 1 month ago
0
Update (6 -> 7)

#33 tlinjordet closed 1 month ago
0
Update (5 -> 6), closing #31

#32 tlinjordet closed 1 month ago
0
Update (5 -> 6)

#31 tlinjordet closed 1 month ago
0
Update (4 ->5) and close #29

#30 tlinjordet closed 1 month ago
0
Update (4 -> 5)

#29 tlinjordet closed 1 month ago
0
Update (3 ->4) and close #27

#28 tlinjordet closed 1 month ago
1
Update (3 -> 4)

#27 tlinjordet closed 1 month ago
0
Update (0 ->1) and close #24

#26 tlinjordet closed 1 month ago
1
Update markdown documentation and close #23

#25 tlinjordet closed 1 month ago
1
Update (0 ->1)

#24 tlinjordet closed 1 month ago
0
General documentation/markdown update

#23 tlinjordet closed 1 month ago
0
Added SA functionality

#22 Strandgaard96 closed 1 month ago
1
SA code

#21 Strandgaard96 closed 2 months ago
1
Terminology updates and variable changes.

#20 Strandgaard96 closed 1 month ago
2
(8b -> 10) Sample ligands for optimization.

#19 tlinjordet closed 1 month ago
0
PR for issue 16, (7-8): exclude outliers from labeled TMCs

#18 tlinjordet closed 2 months ago
1
Simplifying screen_generated_ligands

#17 Strandgaard96 closed 3 months ago
0
Stage 7->8

#16 tlinjordet closed 2 months ago
1
Complete (4->5), fixes issue #13, dropped demo xtent

#15 tlinjordet closed 3 months ago
0
Incorporate (3->4) scripts

#14 tlinjordet closed 4 months ago
2
Stage 3->4 and 4->5 scripts

#13 tlinjordet closed 3 months ago
0
Update environment to reflect what is needed for current functionality

#12 Strandgaard96 closed 4 months ago
0
Cleanup xyz to SMILES functionality

#11 Strandgaard96 closed 4 months ago
2
Merge branch 'main' into dev_PR9_patch

#10 tlinjordet closed 4 months ago
2
RDKit version update

#9 Strandgaard96 closed 4 months ago
0
Add full environment instructions. Fixes #7

#8 tlinjordet closed 4 months ago
0
Add the full environment setup instructions and script

#7 tlinjordet closed 4 months ago
0
Put long list in file instead

#6 Strandgaard96 closed 4 months ago
0
deleted duplicate pre-commit file

#5 Strandgaard96 closed 4 months ago
0
First minimum repo patch

#4 tlinjordet closed 4 months ago
1
Bare minimum repo

#3 Strandgaard96 closed 4 months ago
3
add 50K samples used for all generated analysis in the preprint

#2 Strandgaard96 closed 4 months ago
3
Shortened readme to better reflect current state of repo :)

#1 Strandgaard96 closed 4 months ago
1