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15 Open 7 Closed
15 Open 7 Closed
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Issues list

Issue in Running the xtb’s Conformer Rotamer Ensemble Sampling Tool ( CREST )
#39 opened May 30, 2024 by sraj21200
7
Problems running isicle under windows 11
#38 opened May 21, 2024 by steto123
1
Add spin multiplicity method to geometry classes
#32 opened Apr 15, 2024 by smcolby
not ccs calculations
#30 opened Apr 12, 2024 by samuelcajahuaringa
1
No adduct generation
#29 opened Mar 9, 2024 by samuelcajahuaringa
4
TINKER changes
#25 opened Feb 7, 2024 by jessbade
Make Boltzmann weighting inputs explicit
#23 opened Dec 8, 2023 by jessbade
Import only rdkit.Chem (not rdkit.AllChem) and relevant submodules
#22 opened Dec 1, 2023 by smcolby
Ensure third-party tool environment variable management
#21 opened Dec 1, 2023 by smcolby
Mirror flags:kwargs paradigm for each respective tool
#20 opened Dec 1, 2023 by smcolby
XTBWrapper does not have attribute .xyz bug Something isn't working
#14 opened Sep 12, 2023 by jessbade
2
Restrict shielding calculations to specified atoms bug Something isn't working
#11 opened Aug 9, 2023 by smcolby
Implement __repr__ method for relevant classes enhancement New feature or request
#10 opened Aug 9, 2023 by smcolby
Automatically infer NWChem scratch directory from temporary directory setting enhancement New feature or request
#9 opened Aug 9, 2023 by smcolby
Request for guidance on running ISiCLE locally without Cascade and obtaining NMR chemical shifts
#7 opened Jun 1, 2023 by zaid-shekhani
8
ProTip! Exclude everything labeled bug with -label:bug.