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theochem
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procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
https://procrustes.qcdevs.org/
GNU General Public License v3.0
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Add a function to download input files automatically
#146
FanwangM
closed
2 years ago
0
Add angstrom to the axis to plotings
#145
FanwangM
closed
2 years ago
0
Fix failed conda build
#144
FanwangM
closed
2 years ago
1
An alternative way of solving rotational Procrutes problem
#143
FanwangM
opened
2 years ago
4
Fix missing dependencies for protein alignment
#142
FanwangM
closed
2 years ago
0
Update version info for sphinx html files
#141
FanwangM
closed
2 years ago
0
Attempt to fix conda version problem
#140
FanwangM
closed
2 years ago
0
Fix subtitle display for notebooks
#139
FanwangM
closed
2 years ago
0
Clean up notebooks and only show notebook title
#138
FanwangM
closed
2 years ago
0
Try to use the latest image for build html files
#137
FanwangM
closed
2 years ago
0
Fix readthedocs by cleaning non-unicode characters
#136
FanwangM
closed
2 years ago
0
Update .readthedocs.yml
#135
FanwangM
closed
2 years ago
0
Fix notebook download link
#134
FanwangM
closed
2 years ago
0
Fix imports for Procrustes submodules
#133
FanwangM
closed
2 years ago
0
Type hinting, README updates, dynamic install_requires
#132
lajd
closed
2 years ago
0
Update figure for atom atom mappings
#131
FanwangM
closed
2 years ago
0
Softassign api
#130
Ali-Tehrani
closed
2 years ago
0
Fix up docstring
#129
kimt33
closed
2 years ago
0
Update Quick_Start.ipynb notebook
#128
FarnazH
closed
2 years ago
1
Fix up documenation
#127
kimt33
closed
2 years ago
0
Update Jupyter notebooks
#126
FarnazH
closed
2 years ago
2
Fix link to MyBinder in tutorial page
#125
kimt33
closed
2 years ago
1
Update conda install instruction
#124
FanwangM
closed
2 years ago
0
Fix atom numbering in figure for atom relabeling
#123
FanwangM
closed
2 years ago
0
Fix pylinter error
#122
FanwangM
closed
2 years ago
0
Fix my binder link w.r.t folder name change
#121
FanwangM
closed
2 years ago
0
Non square data in softassign function - cannot reshape array
#120
yg42
closed
2 years ago
4
Molecular Structure Distance
#119
PaulWAyers
opened
2 years ago
1
Installing with pip according to instructions does not work
#116
geloescht
closed
3 years ago
5
L-1 procrustes
#115
choltz95
opened
3 years ago
10
Update .readthedocs.yml: docs --> doc
#114
FanwangM
closed
3 years ago
0
Update GitHub Action CI test badge link
#113
FanwangM
closed
3 years ago
0
Update tox.ini and .gitignore: docs --> doc
#112
FanwangM
closed
3 years ago
0
Add Roberto for Continuous Deployment
#111
FarnazH
closed
3 years ago
0
Support of missing values for generalized Procrustes analysis
#110
FanwangM
opened
3 years ago
0
Can't install from pip
#109
JOST777
closed
3 years ago
3
Add DOI for all the references
#108
FanwangM
closed
3 years ago
0
Fix usage of `permutation_2sided` for atom mapping and structure alignment examples
#107
FanwangM
closed
3 years ago
0
Use `nbsphinx` to convert Jupytyer notebooks to Sphinx website
#106
FanwangM
closed
3 years ago
1
Add version.py
#105
FanwangM
closed
2 years ago
1
Update package version configuration
#104
FanwangM
closed
3 years ago
0
Refactor protein alignment example
#103
FanwangM
closed
3 years ago
1
Refactor ranking by reordering and chirality checking examples
#102
FanwangM
closed
3 years ago
1
Refactor atom-atom mapping RST file
#101
FanwangM
closed
3 years ago
2
Remove redundant lines consistent with manuscript
#100
FanwangM
closed
3 years ago
1
Remove files in `examples` folder as have notebook
#99
FanwangM
closed
3 years ago
0
positive semi-definite Procrustes problem
#98
FanwangM
opened
3 years ago
6
Refactor permutation
#97
FarnazH
closed
3 years ago
6
Add notebook for quick start
#96
FanwangM
closed
3 years ago
0
Rearrange website content
#95
FarnazH
closed
3 years ago
3
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