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isayevlab
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Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
MIT License
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Question about error "optimization engine did not run, or no 3D structure converged."
#30
brigreens
closed
8 months ago
13
adding ANI2xt & make corresponding changes
#29
LiuCMU
closed
1 year ago
0
ionization states
#28
zhengmin317
closed
1 year ago
4
Dev
#27
LiuCMU
closed
1 year ago
0
Git tag
#26
hadim
closed
1 year ago
2
TorchANI with repulsion calculator is not installed.
#25
mrinal-shekhar
closed
1 year ago
3
Import StandaloneRepulsionCalculator Error
#24
xiaolinpan
closed
2 years ago
2
aligner = pybel.ob.OBAlign() AttributeError: module 'openbabel.openbabel' has no attribute 'OBAlig
#23
WT1991CADD
closed
2 years ago
5
I don't see a difference in energy for tautomers
#22
PatWalters
closed
1 year ago
17
Add pyyaml to installation instructions
#21
PatWalters
closed
1 year ago
8
microsecond jobname & pytest skip ani2xt if not installed
#20
LiuCMU
closed
2 years ago
0
Dev
#19
LiuCMU
closed
2 years ago
0
question : why do you try to amend the SMILES of the Diastereomers generated by rdkit ?
#18
EtienneReboul
closed
2 years ago
3
Merge pull request #16 from isayevlab/main
#17
LiuCMU
closed
2 years ago
0
sync from main
#16
LiuCMU
closed
2 years ago
0
Dev
#15
LiuCMU
closed
2 years ago
0
sync dev
#14
LiuCMU
closed
2 years ago
0
Dev
#13
LiuCMU
closed
2 years ago
0
update 0.1.9 to 0.1.10
#12
LiuCMU
closed
2 years ago
0
adding usage examples on spe, geometry optimization and thermo calcul…
#11
LiuCMU
closed
2 years ago
0
pull from the fork
#10
LiuCMU
closed
2 years ago
0
pull from the fork
#9
LiuCMU
closed
2 years ago
0
raise error if optimizing engine didn't run & rdkit isomer engine pro…
#8
LiuCMU
closed
2 years ago
0
add ANI-2xt seed42
#7
LiuCMU
closed
2 years ago
0
use seed22
#6
LiuCMU
closed
2 years ago
0
pull from the fork
#5
LiuCMU
closed
2 years ago
0
pull from the fork
#4
LiuCMU
closed
2 years ago
0
add thermodynamic calculation example
#3
LiuCMU
closed
2 years ago
0
Pull from the fork
#2
LiuCMU
closed
2 years ago
0
pull from the fork
#1
LiuCMU
closed
2 years ago
0
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