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theochem
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Selector
Methods for selecting diverse (molecular) database.
https://selector.qcdevs.org
GNU General Public License v3.0
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Fix the numerical stability issue of log det function (fixes #229)
#230
FanwangM
opened
10 hours ago
0
Overflow issue with `logdet` function for computing the diversity
#229
FanwangM
opened
13 hours ago
1
Fix failing HF upload
#228
FanwangM
opened
2 days ago
0
Fixing the HuggingFace Uploading issue for web interface
#227
FanwangM
closed
2 days ago
0
Fix the errors when only some feature columns are constants for `wdud`
#225
FanwangM
opened
5 days ago
0
Add Interface for ```OptiSim``` Algorithm
#224
JackyZzZz
opened
5 days ago
0
Exclude neighbours of the ref_index in DISE algorithm
#223
FarnazH
opened
5 days ago
2
Fixing the depolyment
#222
FanwangM
closed
5 days ago
0
Fix the normalization error in `wdud`
#221
FanwangM
closed
5 days ago
1
Add Interface for ```MaxSum``` and ```DISE``` Algorithm
#220
JackyZzZz
opened
1 week ago
1
Rename simlarity.py to sim.py
#219
FanwangM
closed
1 week ago
1
Cleaning up the new similarity based methods
#218
FanwangM
opened
1 week ago
0
Add new environment token to fix the failing updating coverage report
#217
FanwangM
closed
1 week ago
2
Refactoring the jupyter notebook
#216
FanwangM
opened
1 week ago
0
Fix the failing testing because of the architecture change of MacOS
#214
FanwangM
closed
2 weeks ago
1
Fix GitHub Actions crash for MacOS version change
#213
FanwangM
closed
2 weeks ago
1
Add Basic Interfaces and CI/CD for web interface
#212
JackyZzZz
opened
2 weeks ago
13
dissimilarity.py missing from methods folder
#208
FanwangM
closed
1 week ago
1
Cleaning up
#204
FanwangM
closed
2 months ago
1
Update description
#203
FanwangM
closed
3 months ago
1
`Codecov` action failed to upload coverage report
#202
FanwangM
closed
3 months ago
0
Use `setup-python` v5 in GitHub Actions
#201
FanwangM
closed
3 months ago
1
[pre-commit.ci] pre-commit autoupdate
#200
pre-commit-ci[bot]
closed
3 months ago
0
[Similarity module] Scaled similarity support
#199
Dhrumil07
closed
2 months ago
4
Fixing the spelling errors in documentation of "getting started"
#198
Dhrumil07
closed
3 months ago
2
Fix the spelling errors in documentation of "Getting Started"
#197
Dhrumil07
closed
3 months ago
0
Add automated pypi release support
#196
kunikachandra
opened
4 months ago
5
Upgrade codecov-action version 4.x
#195
FanwangM
closed
4 months ago
1
Update in Docs/Code necessary
#194
Shashankss1205
closed
4 months ago
10
Update installation instruction
#193
FanwangM
closed
4 months ago
1
GSoC 2024: Interactive web interface for `Selector`
#191
FanwangM
opened
5 months ago
24
[pre-commit.ci] pre-commit autoupdate
#190
pre-commit-ci[bot]
closed
5 months ago
0
New average similarity method
#189
marco-2023
closed
1 week ago
1
Add more similarity measurements, fixes #124
#188
FanwangM
closed
1 week ago
2
Add fix to hypersphere_overlap_of_subset
#187
marco-2023
closed
6 months ago
0
Quick Start Notebook
#186
FarnazH
opened
7 months ago
3
Remove duplicated line in `README.md`
#185
FanwangM
closed
8 months ago
1
Remove doc folder as it's useless for the jupyter-book
#184
FanwangM
closed
8 months ago
1
Add license scan report and status
#183
fossabot
closed
8 months ago
0
Fix the missing API html problem
#182
FanwangM
closed
8 months ago
1
Updates docs following pre-commit configurations
#181
FanwangM
closed
8 months ago
1
Fix failing testing
#180
FanwangM
closed
8 months ago
0
deleted the notebook folder from doc
#179
RichRick1
closed
8 months ago
1
Add 2D symmetric array checking for `converter` module
#178
FanwangM
closed
8 months ago
1
Fix shannon entropy
#177
FanwangM
closed
8 months ago
3
upload evil_example
#176
xychem
opened
8 months ago
2
Polish the installazation notebook
#175
FanwangM
closed
8 months ago
1
Switch to the push event checking in main branch instead of merge request from feature branch
#174
FanwangM
closed
8 months ago
1
Fix permission of GitHub Actions for gh-pages
#173
FanwangM
closed
8 months ago
1
Fix the problem of pushing website with GitHub Actions
#172
FanwangM
closed
8 months ago
1
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