Issues
- 7
Issue in Running the xtb’s Conformer Rotamer Ensemble Sampling Tool ( CREST )
#39 opened by sraj21200 - 1
Problems running isicle under windows 11
#38 opened by steto123 - 0
Add spin multiplicity method to geometry classes
#32 opened by smcolby - 4
No adduct generation
#29 opened by samuelcajahuaringa - 1
Parallelizing
#28 opened by pan0sr - 1
not ccs calculations
#30 opened by samuelcajahuaringa - 2
Geom class error
#27 opened by pan0sr - 0
TINKER changes
#25 opened by jessbade - 3
installing isicle
#16 opened by samuelcajahuaringa - 2
install failure, rdkit ModuleNotFoundError
#18 opened by jessbade - 0
Make Boltzmann weighting inputs explicit
#23 opened by jessbade - 0
- 0
- 0
- 1
- 2
XTBWrapper does not have attribute .xyz
#14 opened by jessbade - 0
Implement `__repr__` method for relevant classes
#10 opened by smcolby - 0
- 0
- 8
Request for guidance on running ISiCLE locally without Cascade and obtaining NMR chemical shifts
#7 opened by zaid-shekhani - 0
- 3
No calculation for adducts possible
#1 opened by michaelwitting