issues
search
choderalab
/
espaloma_charge
Standalone charge assignment from Espaloma framework.
MIT License
35
stars
5
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Circular import error with example script
#41
marcelmbn
opened
1 day ago
0
Charges dependent on the conformation
#40
maciejwisniewski-drugdiscovery
opened
2 days ago
0
see which dlg + openff toolkit versions work with espaloma_charge
#39
mikemhenry
opened
2 months ago
6
Cut New Release
#38
mikemhenry
opened
2 months ago
1
Update how to install
#37
mikemhenry
closed
2 months ago
2
Support for DGL 2
#36
ijpulidos
opened
2 months ago
0
See if we can use dgl from conda-forge
#35
mikemhenry
closed
2 months ago
1
Cannot `import espaloma_charge` upon fresh installation
#34
lgsmith
closed
2 months ago
7
raise exception for new elements
#33
yuanqing-wang
closed
2 months ago
1
Calculations on charged molecules
#32
vymetal
opened
3 months ago
3
Update versioneer
#31
ijpulidos
closed
4 months ago
0
Chage generation leaving behind `.model.pt` files
#30
IAlibay
opened
4 months ago
1
0 charge for Hydrogens
#29
linpei26
opened
7 months ago
1
KeyError in HYBRIDIZATION_RDKIT
#28
nezix
opened
8 months ago
7
Improve and fix CI
#27
mikemhenry
closed
12 months ago
0
option to return electronegativity and hardness from charge functions
#26
Dunni3
closed
11 months ago
3
make input feature invariant to resonance
#25
yuanqing-wang
opened
1 year ago
1
improve CI workflow
#24
mikemhenry
closed
1 year ago
3
espaloma_charge and openff-toolkit
#23
ldamore
closed
1 year ago
4
ring size
#22
yuanqing-wang
closed
1 year ago
0
Input ring size
#21
yuanqing-wang
closed
11 months ago
3
Toolkit wrapper should not issue `IncorrectNumConformersWarning`
#20
jchodera
opened
1 year ago
3
Espaloma performance
#19
stefdoerr
opened
1 year ago
13
Retrain EspalomaCharge with resonance-invariant features
#18
jchodera
opened
1 year ago
0
fix total charge issue in deployment
#17
yuanqing-wang
closed
1 year ago
1
Is there any way to generate equivalent charges for resonance hybrids like carboxylate?
#16
ljmartin
closed
1 year ago
12
Handling of non-zero charged molecules
#15
alexanderbonnet
closed
1 year ago
3
removeHs=False
#14
yuanqing-wang
opened
1 year ago
4
Clean up crufty code?
#13
jchodera
opened
1 year ago
0
Raise exception if presented with elements outside of the one-hot encoding of elements
#12
jchodera
closed
2 months ago
1
Is total_charge always assumed to be 0 in the charge() API?
#11
jchodera
closed
1 year ago
3
enable cuda
#10
yuanqing-wang
closed
1 year ago
0
Feat/deploy on conda forge
#9
mikemhenry
closed
1 year ago
5
fewer charges than atoms
#8
mbatgh
closed
1 year ago
6
EspalomaCharge toolkit wrapper generates np.float32 charges, but np.float64 are expected
#7
jchodera
opened
1 year ago
1
Add script for computing explicit solvent hydration free energies
#6
jchodera
closed
1 year ago
0
Add README with training instructions to scripts/spice/
#5
jchodera
opened
1 year ago
2
Espaloma assigns total neutral charge to charged molecules
#4
lilyminium
closed
1 year ago
2
Antechamber
#3
yuanqing-wang
closed
1 year ago
0
rename and lazy import
#2
yuanqing-wang
closed
1 year ago
0
Initial implementation of EspalomaChargeToolkitWrapper and tests
#1
j-wags
closed
1 year ago
3