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Bug fix. PyPi Release #197: Commit 4375c11 pushed by mgt16-LANL
May 2, 2024 16:29 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 2, 2024 16:29 37s
Reduce overhead for ligtype assignment. PyPi Release #196: Commit 7a6f6f5 pushed by mgt16-LANL
May 2, 2024 04:26 33s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 2, 2024 04:26 33s
Add ligand sampling routine and ligand down-select scripts. PyPi Release #195: Commit 0a323ec pushed by mgt16-LANL
May 1, 2024 19:15 39s Secondary_Solvation_Shell
Secondary_Solvation_Shell
May 1, 2024 19:15 39s
Change lig assignment to handle multiple symmetries. PyPi Release #194: Commit 44c178a pushed by mgt16-LANL
April 30, 2024 22:48 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 30, 2024 22:48 38s
Allow nonstandard RXYZ strings. PyPi Release #193: Commit 0e5e797 pushed by mgt16-LANL
April 22, 2024 14:38 36s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 22, 2024 14:38 36s
Handle trajectories update. PyPi Release #192: Commit e804581 pushed by mgt16-LANL
April 12, 2024 17:02 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 12, 2024 17:02 34s
create mol graph automatically. PyPi Release #191: Commit f63895c pushed by mgt16-LANL
April 2, 2024 19:27 40s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 2, 2024 19:27 40s
Add constraint handling if requested. PyPi Release #190: Commit e55d25d pushed by mgt16-LANL
April 2, 2024 18:10 44s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 2, 2024 18:10 44s
Add keyword to avoid deleting hydrogens when "functionalizing" molecule. PyPi Release #189: Commit 333f70c pushed by mgt16-LANL
April 1, 2024 15:58 57s Secondary_Solvation_Shell
Secondary_Solvation_Shell
April 1, 2024 15:58 57s
Fix index tracking edit molecule. PyPi Release #188: Commit b17318b pushed by mgt16-LANL
March 30, 2024 03:42 36s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 30, 2024 03:42 36s
Fix reorder_align_rmsd. Add overlay visualization. PyPi Release #187: Commit d999910 pushed by mgt16-LANL
March 29, 2024 01:34 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 29, 2024 01:34 34s
Switch tedga to tri_mer. PyPi Release #186: Commit e98f316 pushed by mgt16-LANL
March 27, 2024 23:28 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 27, 2024 23:28 37s
Add ring closure functionalizations. PyPi Release #185: Commit 15d26ff pushed by mgt16-LANL
March 25, 2024 17:42 44s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 25, 2024 17:42 44s
Add 3D functionalization/editing routines/tutorial. PyPi Release #184: Commit 39d87fa pushed by mgt16-LANL
March 17, 2024 18:16 39s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 17, 2024 18:16 39s
Improve FG handling. PyPi Release #183: Commit 3e2222f pushed by mgt16-LANL
March 16, 2024 06:14 33s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 16, 2024 06:14 33s
Uneeded import. PyPi Release #182: Commit 1dd3608 pushed by mgt16-LANL
March 16, 2024 05:59 36s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 16, 2024 05:59 36s
Add v0 functionalization. PyPi Release #181: Commit 4ac34e7 pushed by mgt16-LANL
March 14, 2024 05:16 33s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 14, 2024 05:16 33s
Remove debugs. PyPi Release #180: Commit d4e47d0 pushed by mgt16-LANL
March 7, 2024 00:31 34s Secondary_Solvation_Shell
Secondary_Solvation_Shell
March 7, 2024 00:31 34s
Obmol update PyPi Release #179: Commit 3fcce99 pushed by mgt16-LANL
February 28, 2024 17:57 1m 45s Secondary_Solvation_Shell
Secondary_Solvation_Shell
February 28, 2024 17:57 1m 45s
Update README.md Python package #63: Commit de3af76 pushed by mgt16-LANL
February 28, 2024 05:34 4m 10s main
main
February 28, 2024 05:34 4m 10s
Update README.md Pip check #57: Commit de3af76 pushed by mgt16-LANL
February 28, 2024 05:34 1m 19s main
main
February 28, 2024 05:34 1m 19s
Update README.md PyPi Release #178: Commit de3af76 pushed by mgt16-LANL
February 28, 2024 05:34 39s main
main
February 28, 2024 05:34 39s
Update README.md PyPi Release #177: Commit da72c79 pushed by mgt16-LANL
February 28, 2024 05:33 35s Secondary_Solvation_Shell
Secondary_Solvation_Shell
February 28, 2024 05:33 35s
Add metal center geometry measurement to output. PyPi Release #176: Commit fa06d61 pushed by mgt16-LANL
February 20, 2024 22:12 38s Secondary_Solvation_Shell
Secondary_Solvation_Shell
February 20, 2024 22:12 38s
Fix tellurium and sellenium smiles. PyPi Release #175: Commit 4a94847 pushed by mgt16-LANL
February 15, 2024 19:17 37s Secondary_Solvation_Shell
Secondary_Solvation_Shell
February 15, 2024 19:17 37s