shirtsgroup analyze_foldamers issues

shirtsgroup / analyze_foldamers

Tools for structural analysis of coarse-grained foldamer simulations

MIT License

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issues

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add mapping to common bonded types

#41 cwalker7 closed 2 years ago
1
OpenMM 7.6 imports

#40 cwalker7 closed 2 years ago
1
Reverse sequence rmsd for end-to-end symmetry

#39 cwalker7 closed 2 years ago
4
added scripts to fit helices from backbone coordinates

#38 tlfobe opened 3 years ago
0
adding basic info and example pages to docs

#37 cwalker7 closed 3 years ago
2
update test environment for python 3.8 support

#36 cwalker7 closed 3 years ago
1
add temperature analysis for cluster member fraction and RMSD

#35 cwalker7 opened 3 years ago
0
change density filter optimization algorithm

#34 cwalker7 closed 3 years ago
1
Adding CG PyRosetta analysis example (SC Size experiment)

#33 tlfobe opened 3 years ago
4
formatted entire repo with black

#32 tlfobe opened 3 years ago
1
add linting to CI

#31 cwalker7 opened 3 years ago
0
fix medoid index bug, add core point medoid option

#30 cwalker7 closed 3 years ago
1
Updating the helical fitting code

#29 cwalker7 opened 3 years ago
0
Ramachandran labels

#28 cwalker7 closed 3 years ago
0
Cgpy struct energy analysis

#27 tlfobe closed 3 years ago
3
General 2d hist

#26 cwalker7 closed 3 years ago
1
optimize view angle for VMD snapshots

#25 cwalker7 opened 3 years ago
0
tools for automated VMD rendering

#24 cwalker7 closed 3 years ago
3
Generalize 2D histogram (Ramachandran) code for any two bonded variables

#23 cwalker7 closed 3 years ago
2
Update DBSCAN code to select medoid from only the core points

#22 cwalker7 opened 3 years ago
0
consider replacing bonded distribution plot legend with colorbar

#21 cwalker7 opened 3 years ago
0
Torsion clustering

#20 cwalker7 closed 3 years ago
2
add clustering function for torsions

#19 cwalker7 opened 4 years ago
1
Adding readthedocs files

#18 cwalker7 closed 4 years ago
0
bond length distribution calculator

#17 cwalker7 closed 4 years ago
1
Fix incorrect usage of KMeans clustering

#16 cwalker7 opened 4 years ago
2
Ramachandran plots and density-based clustering

#15 cwalker7 closed 4 years ago
2
adding dcd support for angles and clustering

#14 cwalker7 closed 4 years ago
1
Update helical_fitting code

#13 cwalker7 opened 4 years ago
0
MDTraj vs openmm torsion equilibrium angles

#12 cwalker7 opened 4 years ago
3
Angle distribution subplot formatting

#11 cwalker7 closed 4 years ago
1
Adding tests for angle/torsion distribution and clustering

#10 cwalker7 closed 4 years ago
1
fixing the readme badges

#3 cwalker7 closed 4 years ago
0
Adding from foldamers

#2 cwalker7 closed 4 years ago
4
adding fresh molssi cookiecutter files

#1 cwalker7 closed 4 years ago
0
Fix angle and torsion subplot formatting

#4 cwalker7 closed 4 years ago
1
Make cg_openmm pdbs consistent with cg_pyrosetta pdbs?

#5 mrshirts opened 4 years ago
4
Categorize changed needed to be made in foldamers (and cg_openmm) to get the Rosetta functional form

#6 mrshirts opened 4 years ago
5
Add tests

#8 mrshirts opened 4 years ago
0
Code Reuseability (How should we approach common analyses between codebases?)

#9 tlfobe opened 4 years ago
1