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StollLab
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chiLife
Python package for site-directed spin labeling of proteins
https://stolllab.github.io/chiLife/
GNU General Public License v3.0
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Update example 09 rotlibs
#165
mtessmer
opened
2 days ago
0
Bifunctional labels in tutorial can't run
#164
nadounadou
opened
3 days ago
2
How to handle repack when using SpinLabels made from ORS?
#163
mtessmer
opened
3 weeks ago
2
Update create_library to auto align backbone of cartesaian coords. Add test.
#162
mtessmer
closed
3 weeks ago
0
Support NumPy 2.0
#161
stestoll
opened
4 weeks ago
0
Issue159 : Fix bug causing no spin center to return when using IntrinsicLabel with 1 atom.
#160
mtessmer
closed
1 month ago
0
IntrinsicLabel() with a single atom has no spin_centers set
#159
Mishakolok
closed
1 month ago
1
Docs
#158
mtessmer
closed
1 month ago
0
refactoring, exampels, and docs
#157
mtessmer
closed
1 month ago
0
Add logo
#156
mtessmer
closed
1 month ago
0
MMM rotlibs are missing N-terminal hydrogen.
#155
mtessmer
opened
1 month ago
0
Vbump
#154
mtessmer
closed
2 months ago
0
Refactor
#153
mtessmer
closed
2 months ago
0
Implement optional Jax backend
#152
mtessmer
opened
2 months ago
0
New atypes
#151
mtessmer
closed
2 months ago
0
How to add support for more elements
#150
aminsagar
closed
2 months ago
1
Create new examples and minor bugfixes.
#149
mtessmer
closed
3 months ago
0
register chiLife as MDAKit?
#148
orbeckst
closed
2 months ago
2
Added functionality for create rotlibs and RotamerEnsembles for macrmolecules with arbitrary backbones
#147
mtessmer
closed
3 months ago
0
Add bigger docs link to README
#146
mtessmer
closed
2 months ago
1
Add conda install instructions to README
#145
mtessmer
opened
4 months ago
0
Update README.md
#144
stestoll
closed
4 months ago
0
Remove workshop notice from README. Add reference to workshop git repo
#143
mtessmer
closed
4 months ago
0
Update docs for version 0.3.0
#142
mtessmer
closed
4 weeks ago
0
Fix dihedral setter. Bump version.
#141
mtessmer
closed
4 months ago
0
Refactor imports and forcefield backend
#140
mtessmer
closed
4 months ago
0
Features and bugfixes for workshop
#139
mtessmer
closed
4 months ago
0
The alpha hydrogen of monofunctional spin labels seems to be moving when chi1 is altered
#138
mtessmer
closed
4 months ago
1
The alpha hydrogen of monofunctional spin labels seems to be moving when chi1 is altered
#137
mtessmer
closed
4 months ago
1
Fix version numbering
#136
mtessmer
closed
4 months ago
0
Wshop
#135
mtessmer
closed
4 months ago
0
Change macos runner to use non-arm version
#134
mtessmer
closed
4 months ago
0
Seperate PR tests and manual test workflows.
#133
mtessmer
closed
5 months ago
0
Fix bug using wrong index when altering chain_operators
#132
mtessmer
closed
5 months ago
0
Add workshop announcement
#131
mtessmer
closed
4 months ago
0
Several feature improvements and bugfixes
#130
mtessmer
closed
5 months ago
0
How to save repacked conformations?
#129
amin-sagar
closed
5 months ago
4
Fix depends
#128
mtessmer
closed
5 months ago
0
Refactor
#127
mtessmer
closed
5 months ago
0
Add python 3.12 support
#126
mtessmer
closed
7 months ago
0
Merge Issue124 fix
#125
mtessmer
closed
8 months ago
0
MolSys Residue objects have wrong chain ID when iterating.
#124
mtessmer
closed
8 months ago
1
issue122
#123
mtessmer
closed
8 months ago
0
A SpinLabel object from a xl.repack trajectory: AttributeError: 'SpinLabel' object has no attribute 'spin_atoms'
#122
BelyaevaJuly
closed
8 months ago
3
Fix issue #120
#121
mtessmer
closed
8 months ago
0
write_atoms function fails to pass file object.
#120
mtessmer
closed
8 months ago
1
Merge docs into main
#119
mtessmer
closed
9 months ago
0
Update dHisCu rotlibs to match those used in submitted manuscript. Enhance update_rotlib.py script.
#118
mtessmer
closed
9 months ago
0
Refactor Protein and ProteinIC to MolSys and MolSysIC
#117
mtessmer
closed
9 months ago
0
Migrate nearly all project metadata to pyproject.toml
#116
mtessmer
closed
10 months ago
0
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