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guardrail print statements
Pytest #131: Pull request #230 opened by gianmarco-terrones
May 6, 2024 15:28 11m 56s metal_autocorrelation
May 6, 2024 15:28 11m 56s
Permutation invariant ML models
Pytest #130: Pull request #229 synchronize by ralf-meyer
May 3, 2024 17:48 4m 55s permutational_kernel
May 3, 2024 17:48 4m 55s
Classifying geometry based on RMSD
Pytest #129: Pull request #213 synchronize by ralf-meyer
April 30, 2024 17:41 12m 10s geometry_changes
April 30, 2024 17:41 12m 10s
Classifying geometry based on RMSD
Pytest #128: Pull request #213 synchronize by aarongarrison
April 26, 2024 13:45 12m 1s geometry_changes
April 26, 2024 13:45 12m 1s
Merge pull request #228 from hjkgrp/remove_dead_code
Pytest #127: Commit e7e5a50 pushed by ralf-meyer
April 24, 2024 19:22 11m 39s master
April 24, 2024 19:22 11m 39s
Remove everything related to iodata
Pytest #126: Pull request #228 synchronize by ralf-meyer
April 24, 2024 18:58 12m 19s remove_dead_code
April 24, 2024 18:58 12m 19s
Merge pull request #218 from hjkgrp/delete_molscontrol
Pytest #125: Commit ff43aee pushed by ralf-meyer
April 24, 2024 18:54 12m 3s master
April 24, 2024 18:54 12m 3s
Remove everything related to iodata
Pytest #124: Pull request #228 opened by ralf-meyer
April 24, 2024 18:38 11m 33s remove_dead_code
April 24, 2024 18:38 11m 33s
update version number
Pytest #123: Commit 91cc41c pushed by gianmarco-terrones
April 24, 2024 17:15 12m 50s master
April 24, 2024 17:15 12m 50s
update addtoldb (#220)
Pytest #122: Commit f998be6 pushed by dbkchu
April 24, 2024 17:11 12m 28s master
April 24, 2024 17:11 12m 28s
Merge pull request #227 from hjkgrp/welcome_subgroup_2_bug
Pytest #121: Commit 7d96dfb pushed by ralf-meyer
April 23, 2024 18:56 12m 41s master
April 23, 2024 18:56 12m 41s
Merge pull request #226 from hjkgrp/welcome_sg_1
Pytest #120: Commit 931a77f pushed by ralf-meyer
April 23, 2024 18:55 12m 28s master
April 23, 2024 18:55 12m 28s
welcom_subgroup_2
Pytest #119: Pull request #227 opened by anhtpnguyen
April 23, 2024 17:30 12m 30s welcome_subgroup_2_bug
April 23, 2024 17:30 12m 30s
Delete unused import
Pytest #118: Pull request #226 opened by Benzoin96485
April 23, 2024 16:32 12m 44s welcome_sg_1
April 23, 2024 16:32 12m 44s
Merge pull request #225 from hjkgrp/fix_rtd
Pytest #117: Commit 47b7ba9 pushed by ralf-meyer
April 22, 2024 22:03 11m 57s master
April 22, 2024 22:03 11m 57s
Fix documentation
Pytest #116: Pull request #225 opened by ralf-meyer
April 22, 2024 20:54 12m 34s fix_rtd
April 22, 2024 20:54 12m 34s
Merge pull request #224 from hjkgrp/ligand_racs
Pytest #115: Commit 7a938be pushed by ralf-meyer
April 22, 2024 18:26 12m 42s master
April 22, 2024 18:26 12m 42s
Add ligand RACs methods
Pytest #114: Pull request #224 synchronize by ralf-meyer
April 19, 2024 20:37 12m 24s ligand_racs
April 19, 2024 20:37 12m 24s
Add ligand RACs methods
Pytest #113: Pull request #224 opened by ralf-meyer
April 19, 2024 20:35 4m 54s ligand_racs
April 19, 2024 20:35 4m 54s
Merge pull request #223 from hjkgrp/ml_utils
Pytest #112: Commit db7532f pushed by ralf-meyer
April 19, 2024 20:34 12m 39s master
April 19, 2024 20:34 12m 39s
Machine learning utility functions and classes
Pytest #111: Pull request #223 opened by ralf-meyer
April 19, 2024 18:20 12m 27s ml_utils
April 19, 2024 18:20 12m 27s
Merge pull request #219 from hjkgrp/cherry_picked_updates
Pytest #110: Commit 9c88578 pushed by ralf-meyer
April 19, 2024 16:23 12m 34s master
April 19, 2024 16:23 12m 34s
Merge pull request #222 from hjkgrp/MOF_surrounded_sbu
Pytest #109: Commit 6cc7430 pushed by gianmarco-terrones
April 19, 2024 11:29 12m 29s master
April 19, 2024 11:29 12m 29s
Mof surrounded sbu
Pytest #108: Pull request #222 opened by gianmarco-terrones
April 19, 2024 11:01 12m 29s MOF_surrounded_sbu
April 19, 2024 11:01 12m 29s
update addtoldb
Pytest #107: Pull request #220 synchronize by dbkchu
April 18, 2024 00:34 12m 28s dbkchu-pi-ligands
April 18, 2024 00:34 12m 28s