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isayev
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ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
MIT License
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FigShare python scripts have bugs
#13
jfreeze95
opened
2 months ago
0
Classical forcefields dataset for AN1
#12
tkreiman
opened
6 months ago
0
Small changes to make running example_data_sampler.py easier
#11
collvey
closed
2 years ago
1
fixed issue with Dataset
#10
jmwoll
opened
2 years ago
0
Publish sha256 hashes for improved user safety
#9
rsokl
opened
2 years ago
0
Potential smile/coordinate discrepency
#8
max-hoffman
opened
5 years ago
0
Data license?
#7
oon3m0oo
opened
6 years ago
1
equilibrium geometies
#6
wikpron
opened
6 years ago
0
parameters used for DFT calculations?
#5
timaro
opened
6 years ago
2
mol2 files describing molecular topology?
#4
jchodera
opened
6 years ago
8
GDB 10 dataset
#3
proteneer
closed
6 years ago
2
How are the "self interaction energies" computed?
#2
leifjacobson
closed
6 years ago
1
Units?
#1
lilleswing
closed
6 years ago
2