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cheminfo-py
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xtbservice
MIT License
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#22
MMensi
closed
5 months ago
0
different results for different equivalent SMILES
#21
kjappelbaum
opened
1 year ago
0
add regression tests
#20
kjappelbaum
opened
2 years ago
0
make sure that the temp dir is always cleaned
#19
kjappelbaum
opened
2 years ago
0
feat: added first approximation for Raman
#18
kjappelbaum
closed
2 years ago
0
timeout does not seem to work
#17
kjappelbaum
opened
2 years ago
10
slow cache
#16
kjappelbaum
closed
3 years ago
3
feat: add citation
#15
kjappelbaum
closed
3 years ago
0
wrap more setup stuff in reusable decorators
#14
kjappelbaum
opened
3 years ago
0
most relevantAtoms does not always include all atoms for translation
#13
kjappelbaum
closed
3 years ago
1
translation/rotation labeling wrong
#12
kjappelbaum
closed
3 years ago
1
mostRelevantModesOfAtoms contains duplicates
#11
kjappelbaum
closed
3 years ago
1
return atoms that make up x% displacement of the mode
#10
kjappelbaum
closed
3 years ago
0
Add unit tests
#9
kjappelbaum
opened
3 years ago
0
Add options for conformer generation
#8
kjappelbaum
closed
3 years ago
1
return displacements
#7
kjappelbaum
closed
3 years ago
0
CCCCCC crash
#6
lpatiny
closed
3 years ago
1
Could you use wavenumbers
#5
lpatiny
closed
3 years ago
0
`GET` method
#4
kjappelbaum
closed
3 years ago
0
Handle negative frequencies
#3
kjappelbaum
closed
3 years ago
1
Pre-calculation checks
#2
kjappelbaum
opened
3 years ago
0
Queue for calculations in the webservice
#1
kjappelbaum
closed
3 years ago
2