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kjappelbaum
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moffragmentor
Split a MOF into its building blocks.
https://moffragmentor.readthedocs.io/en/latest/
MIT License
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SBU's mapping_to_original_indices
#165
vthost
opened
1 year ago
0
`ABAMOI.cif` fails fragmentation
#164
kjappelbaum
opened
1 year ago
0
implement point of extension method for clustering
#163
kjappelbaum
opened
1 year ago
0
20221220 fragment
#162
kjappelbaum
closed
1 year ago
0
chore: update logging
#161
kjappelbaum
closed
1 year ago
0
update logging
#160
kjappelbaum
closed
1 year ago
0
docs: add note about logging level
#159
kjappelbaum
closed
1 year ago
0
use custom env variable for moffragmentor logger
#158
kjappelbaum
closed
1 year ago
1
add note to docs about how to silence logger
#157
kjappelbaum
closed
1 year ago
0
make BBs pormake compatible
#156
kjappelbaum
opened
1 year ago
1
fragmentation fails for `TONTIB_clean.cif`
#155
kjappelbaum
opened
1 year ago
0
give `reassemble in net` option
#154
kjappelbaum
opened
1 year ago
0
fix net for small unit cells
#153
kjappelbaum
opened
2 years ago
1
refactor: simplify SBU constructor
#152
kjappelbaum
closed
2 years ago
1
RSM0001 fails
#151
kjappelbaum
closed
2 years ago
0
fix: remove mofchecker dependency
#150
kjappelbaum
closed
2 years ago
0
do we need the mofchecker dependency?
#149
kjappelbaum
closed
2 years ago
0
Use literal syntax to create data structure
#148
deepsource-autofix[bot]
closed
2 years ago
0
Remove assignment of variable to itself
#147
deepsource-autofix[bot]
closed
2 years ago
0
Merge collapsible `if` statements
#146
deepsource-autofix[bot]
closed
2 years ago
0
Refactor for loop into `all` call
#145
deepsource-autofix[bot]
closed
2 years ago
0
add branching coordinates to single metal node such that we get net
#144
kjappelbaum
closed
2 years ago
0
do not classify the formate in `WIHSUD` as bound solvent.
#143
kjappelbaum
opened
2 years ago
2
add terminal atoms to linker
#142
kjappelbaum
opened
2 years ago
1
`MIJMAU_clean.cif`fails
#141
kjappelbaum
opened
2 years ago
0
`RSM3415.cif` no path in node cluster location
#140
kjappelbaum
opened
2 years ago
1
Log somewhere if we break 1d nodes
#139
kjappelbaum
closed
1 year ago
1
Handle potential infinite loop in fragmentation
#138
kjappelbaum
closed
2 years ago
0
Wishlist/ideas for rewrite (major refactoring)
#137
kjappelbaum
opened
2 years ago
0
set branching indices on `MOF` level
#136
kjappelbaum
closed
2 years ago
1
Format code with black and isort
#135
deepsource-autofix[bot]
closed
2 years ago
0
offer "turbo" fragmentation option that does not try to cover edge cases
#134
kjappelbaum
closed
2 years ago
1
202211 release
#133
kjappelbaum
closed
2 years ago
3
make some of the protected attributes private
#132
kjappelbaum
opened
2 years ago
0
the SBU constructor is too complex.
#131
kjappelbaum
closed
2 years ago
0
write fragments into pormake input format
#130
kjappelbaum
opened
2 years ago
7
incorrect decomposition for single-metal BUs
#129
kjappelbaum
closed
2 years ago
3
add shortcut methods for BU composition dict and mass
#128
kjappelbaum
closed
2 years ago
1
switch from networkx to graphtool
#127
kjappelbaum
closed
2 years ago
1
`LIVREP` is incorrectly `sql`
#126
kjappelbaum
opened
2 years ago
2
fix: is_parallel did not consider the zero vector case
#125
kjappelbaum
closed
2 years ago
0
`net` graph for `RUSWOT_clean` is empty
#124
kjappelbaum
closed
2 years ago
6
not in graph error for `WODXEU_clean`
#123
kjappelbaum
closed
2 years ago
2
branching indices lookup fails for several MOFs
#122
kjappelbaum
closed
2 years ago
0
no RCSR code for ASUKEE01
#121
kjappelbaum
opened
2 years ago
0
wrong net for `DOTWIV`
#120
kjappelbaum
closed
2 years ago
2
failing fragmentation for `BAMHIJ`
#119
kjappelbaum
closed
2 years ago
1
rename `sbu` to `bu`
#118
kjappelbaum
opened
2 years ago
0
Format code with black and isort
#117
deepsource-autofix[bot]
closed
2 years ago
0
Look deeper in failing `LASYOU`
#116
kjappelbaum
opened
2 years ago
3
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