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hmcezar
/
clusttraj
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
https://hmcezar.github.io/clusttraj/
GNU General Public License v3.0
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Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows
#11
dependabot[bot]
closed
3 months ago
0
Add timings with --verbose.
#10
hmcezar
closed
10 months ago
1
Examples and metrics
#9
rafaelbicudo
closed
10 months ago
1
Usage + Examples sections
#8
rafaelbicudo
closed
1 year ago
2
Packaging and refactor
#7
hmcezar
closed
1 year ago
1
Fixed a few bugs.
#6
rafaelbicudo
closed
1 year ago
1
Added the silhouette coefficient tool to determine the RMSD threshold.
#5
rafaelbicudo
closed
1 year ago
0
Invalid literal related with atom symbol
#4
alexispaz
opened
1 year ago
2
Provide some examples/tests code
#3
liudonghua123
opened
3 years ago
0
citation
#2
xinglong-zhang
opened
4 years ago
1
Reorder after rotating considering the solute
#1
hmcezar
closed
3 years ago
0