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isayevlab
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Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
MIT License
142
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No RMSD calculations for k=1
#85
OphirKa
opened
3 hours ago
0
Update README.md
#84
LiuCMU
closed
1 week ago
0
SDF as an input file
#83
OphirKa
opened
1 week ago
3
Tag and Release GitHub package?
#82
ghutchis
closed
1 week ago
1
Range Error
#81
erolic
closed
2 weeks ago
13
add userNNP option to allow the use of other NNP
#80
plin1112
opened
1 month ago
1
NameError: name 'ANI2xt' is not defined
#79
PatWalters
closed
3 months ago
10
Adds Python package entrypoint for the CLI
#78
j3mdamas
closed
4 months ago
0
Add entry point for CLI in auto3D.py
#77
j3mdamas
closed
4 months ago
9
Dev
#76
LiuCMU
closed
4 months ago
0
tauto_k in get_stable_tautomers
#75
nadiahfl
closed
4 months ago
3
single_point_energy.ipynb: No module named 'ase'
#74
nadiahfl
opened
5 months ago
1
Dataset
#73
xiaolinpan
closed
5 months ago
4
Optimization engine did not run and no 3D structure converged.
#72
shalemeghana
opened
6 months ago
1
Apply the get_most_stable_tautomer function to pandas dataframe (from csv)
#71
mmagithub
opened
6 months ago
3
Dev
#70
LiuCMU
closed
6 months ago
0
Dev
#69
LiuCMU
closed
6 months ago
0
merge
#67
LiuCMU
closed
6 months ago
0
Dev
#66
LiuCMU
closed
6 months ago
0
SMD solvation energy
#64
xiaolinpan
closed
7 months ago
2
Question: Can you generate just the tautomer and stereoisomer SMILES (no geom opt)?
#63
craldaz
opened
7 months ago
1
Testing Tutorial notebook, very slow
#62
GattiMh
opened
8 months ago
4
Dataset Generation
#61
xiaolinpan
closed
8 months ago
2
Bug/padding complexity
#60
FilippNikitin
closed
8 months ago
0
multi GPU support for CLI
#59
LiuCMU
closed
8 months ago
0
refine multiple GPU support
#58
LiuCMU
closed
9 months ago
0
Dev
#57
LiuCMU
closed
9 months ago
0
Dev
#56
LiuCMU
closed
10 months ago
0
Dev
#55
LiuCMU
closed
10 months ago
0
Dev
#54
LiuCMU
closed
10 months ago
0
Typo in output
#53
OlgaGKononova
closed
8 months ago
2
ValueError in hash_taut_smi when read molecules from SDF
#52
OlgaGKononova
closed
10 months ago
2
issues when running from the CLI if username contains '.' (dot)
#51
dealmeida-h
closed
8 months ago
2
Auto3D on Google Colab
#50
Jameel9
closed
11 months ago
3
upgrade to aimnet2
#49
LiuCMU
closed
11 months ago
0
Code blocks but doesn't use GPUs
#48
OlgaGKononova
closed
8 months ago
6
Dev
#47
LiuCMU
closed
11 months ago
0
reduce dependency
#43
LiuCMU
closed
1 year ago
0
What is the unit of the AIMNet predicted energies ?
#42
bbaillif
closed
1 year ago
4
Question about geometry optimization
#41
Colin-CompChem
opened
1 year ago
5
sort cell order & highlight N, N, O
#40
LiuCMU
closed
1 year ago
0
Prune multiple conformers with a rmsd cutoff
#39
ichxw
closed
1 year ago
3
Error on tautomer example
#38
izxle
opened
1 year ago
11
Error when running tutorial
#37
yrq3027
closed
1 year ago
4
Protonation states and SMD solvent inclusion
#36
mmagithub
opened
1 year ago
4
How to generate multiple conformers?
#35
dkoes
closed
6 months ago
3
Maximum SMILES length?
#34
rish-16
closed
1 year ago
2
update tutorial&tautomer&spe
#33
LiuCMU
closed
1 year ago
0
run comand not work "python .\auto3d.py --path="data/smiles.sdf" --use_gpu=False"
#32
lonngxiang
closed
1 year ago
1
Header in .smi file causes a type error - add a check for header?
#31
cjgalvin
closed
1 year ago
2
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