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hjkgrp
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molSimplify
molSimplify code
GNU General Public License v3.0
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Readxyz
#266
jwtoney
opened
7 hours ago
0
Bidentate Ligand xyz files leading to crash
#265
LionFrangoulis
closed
1 week ago
1
Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows
#264
dependabot[bot]
opened
1 week ago
0
higher res logo in docs
#263
gianmarco-terrones
closed
2 weeks ago
1
crisper logo
#262
gianmarco-terrones
closed
2 weeks ago
1
docstring and comment typo fix
#261
gianmarco-terrones
closed
3 weeks ago
1
Test case fix1
#260
jwtoney
closed
4 weeks ago
1
Bug fix in readfrommol2
#259
jwtoney
closed
1 month ago
1
[pre-commit.ci] pre-commit autoupdate
#258
pre-commit-ci[bot]
opened
1 month ago
1
Adding Continuous Shape Measures to Geometry Classification
#257
aarongarrison
closed
1 month ago
1
Make Tensorflow/Kera an optional dependency
#256
nhadler
closed
1 month ago
4
fix .mass attribute if it is off
#255
gianmarco-terrones
closed
1 month ago
0
Updating RMSD docstrings
#254
aarongarrison
closed
1 month ago
2
new mol3D function for reading from .mol file
#253
gianmarco-terrones
closed
1 month ago
1
Update ci
#252
dbkchu
closed
1 month ago
1
replace PF3 with SMILES generated mol2
#251
dbkchu
closed
1 month ago
0
PF3 mol file contains NF3 structure
#250
fredauski
closed
1 month ago
1
new version number
#249
gianmarco-terrones
closed
2 months ago
0
Improving align_rmsd
#248
aarongarrison
closed
1 month ago
1
Random structure generation fails if no ligand is specified
#247
fredauski
opened
2 months ago
3
`pip install` missing files + `geomgroups[count]` list index out of range
#246
fredauski
closed
2 months ago
3
[pre-commit.ci] pre-commit autoupdate
#245
pre-commit-ci[bot]
closed
2 months ago
0
changes in response to issue #243
#244
gianmarco-terrones
closed
2 months ago
1
The installation of molsimplify via pip is missing necessary data files.
#243
HelloJocelynLu
closed
2 months ago
4
RMSD including initial alignment by principal moments of inertia
#242
aarongarrison
closed
2 months ago
3
The number of ligand atoms of serial number 0 in connections_list is 0, resulting in an error.
#241
cgarls
closed
2 months ago
9
Bidentate ligand with linear geometry
#240
dbkchu
opened
3 months ago
0
Fix bug in issue #235
#239
dbkchu
closed
3 months ago
0
update CI
#238
dbkchu
closed
3 months ago
0
Add "main" to branches checked
#237
dbkchu
closed
3 months ago
0
Fix ligand dict
#236
dbkchu
closed
3 months ago
0
Missing file "linear.dat"
#235
lucaslucaslucaslu
closed
3 months ago
1
Randomly failing test cases
#234
ralf-meyer
opened
4 months ago
0
new function get_molecular_mass
#233
gianmarco-terrones
closed
4 months ago
0
Structures with coordination number >6 handled poorly
#232
aarongarrison
closed
4 weeks ago
0
[pre-commit.ci] pre-commit autoupdate
#231
pre-commit-ci[bot]
closed
4 months ago
0
guardrail print statements
#230
gianmarco-terrones
closed
4 months ago
0
Permutation invariant ML models
#229
ralf-meyer
closed
4 months ago
0
Remove everything related to iodata
#228
ralf-meyer
closed
4 months ago
0
welcom_subgroup_2
#227
anhtpnguyen
closed
4 months ago
0
Delete unused import
#226
Benzoin96485
closed
4 months ago
1
Fix documentation
#225
ralf-meyer
closed
4 months ago
0
Add ligand RACs methods
#224
ralf-meyer
closed
4 months ago
0
Machine learning utility functions and classes
#223
ralf-meyer
closed
4 months ago
0
Mof surrounded sbu
#222
gianmarco-terrones
closed
4 months ago
0
Unusual custom "ligand" crashed structgen
#221
dbkchu
opened
4 months ago
1
update addtoldb
#220
dbkchu
closed
4 months ago
1
Cherry picked updates
#219
ralf-meyer
closed
4 months ago
0
Delete molscontrol from the repository
#218
ralf-meyer
closed
4 months ago
0
WelcomeSubgroup 2
#217
ralf-meyer
closed
4 months ago
1
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