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pnnl
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isicle
In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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19
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Remove openbabel
#40
smcolby
closed
2 months ago
0
Issue in Running the xtb’s Conformer Rotamer Ensemble Sampling Tool ( CREST )
#39
sraj21200
opened
4 months ago
7
Problems running isicle under windows 11
#38
steto123
opened
4 months ago
1
Overhaul MD code to support decoupling of separate run/parsing functionality
#37
smcolby
closed
5 months ago
0
Incorporate charge handling
#36
smcolby
closed
5 months ago
0
Update to rdkit md default
#35
jessbade
closed
5 months ago
0
Separate parsers
#33
smcolby
closed
2 months ago
0
Add spin multiplicity method to geometry classes
#32
smcolby
opened
5 months ago
0
Reenable attribute propagation from QM result to geometry instance
#31
smcolby
closed
5 months ago
0
not ccs calculations
#30
samuelcajahuaringa
opened
5 months ago
1
No adduct generation
#29
samuelcajahuaringa
opened
6 months ago
4
Parallelizing
#28
pan0sr
closed
5 months ago
1
Geom class error
#27
pan0sr
closed
7 months ago
2
Add ORCA as QM backend
#26
smcolby
closed
7 months ago
0
TINKER changes
#25
jessbade
opened
7 months ago
0
RDKit MD
#24
jessbade
closed
7 months ago
0
Make Boltzmann weighting inputs explicit
#23
jessbade
opened
10 months ago
0
Import only rdkit.Chem (not rdkit.AllChem) and relevant submodules
#22
smcolby
opened
10 months ago
0
Ensure third-party tool environment variable management
#21
smcolby
opened
10 months ago
0
Mirror flags:kwargs paradigm for each respective tool
#20
smcolby
opened
10 months ago
0
Version change
#19
jessbade
closed
8 months ago
0
install failure, rdkit ModuleNotFoundError
#18
jessbade
closed
8 months ago
2
Fix XTB single point optimization functionality
#17
smcolby
closed
1 year ago
0
installing isicle
#16
samuelcajahuaringa
closed
8 months ago
3
Add method to add implicit hydrogens
#15
smcolby
closed
1 year ago
0
XTBWrapper does not have attribute .xyz
#14
jessbade
opened
1 year ago
2
Tinker overhaul
#13
jessbade
closed
1 year ago
0
Add adduct ensemble functionality
#12
smcolby
closed
1 year ago
0
Restrict shielding calculations to specified atoms
#11
smcolby
opened
1 year ago
0
Implement `__repr__` method for relevant classes
#10
smcolby
opened
1 year ago
0
Automatically infer NWChem scratch directory from temporary directory setting
#9
smcolby
opened
1 year ago
0
Geometry Load Equation Missing in Examples File
#8
weschuler
closed
1 year ago
1
Request for guidance on running ISiCLE locally without Cascade and obtaining NMR chemical shifts
#7
zaid-shekhani
opened
1 year ago
8
Host name error and unwanted Cascade credentials prompt
#6
zaid-shekhani
closed
1 year ago
0
Add frequency to default template
#5
jessbade
closed
1 year ago
0
Bade 2023
#4
jessbade
closed
1 year ago
0
Bade 2023
#3
jessbade
closed
1 year ago
0
import syntax for openbabel 3.0
#2
FelicityN
closed
4 years ago
1
No calculation for adducts possible
#1
michaelwitting
closed
1 year ago
3