cheminfo-py xtbservice issues

cheminfo-py / xtbservice

MIT License

4 stars 2 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Dev mm

#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