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cimm-kzn
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3D-MIL-QSAR
QSAR platform for molecular property prediction with 2D and 3D models
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mol_title counter fix
#22
VFastovskiy
closed
1 month ago
0
TypeError: main() got an unexpected keyword argument 'factory'
#21
xy127
opened
7 months ago
0
plz consider adding a CITATION.cff to cite the article
#20
egonw
opened
2 years ago
0
1. Handling svm-fromat WRITING. Newly added arg "cols", which allows …
#19
MariBerry
closed
2 years ago
0
pmapper smarts added
#18
dzankov
closed
2 years ago
0
general updates
#17
dzankov
closed
2 years ago
0
general updates
#16
dzankov
closed
2 years ago
0
TypeError: main() got an unexpected keyword argument 'path'
#15
Superlit-CC
opened
2 years ago
3
refactor: use load_from_smarts instead of multi_conf_mol, because we deal with single conf mols + small fix in docsstrings
#14
MariBerry
closed
2 years ago
0
example.ipynb updates
#13
dzankov
closed
2 years ago
0
bugfix: wrong y was referenced (now we reference correct: train)
#12
MariBerry
closed
2 years ago
0
Docstrings for wrappers and attention_nets & refactor
#11
MariBerry
closed
2 years ago
0
Added docs, type hints; removed None ndim initialization for BagNet/InstanceNet/Regressor/Classifier
#10
MariBerry
closed
2 years ago
0
removed base_classifier and _regressor from wrappers (they were dupli…
#9
MariBerry
closed
2 years ago
0
updates
#8
dzankov
closed
2 years ago
0
errors messages when I tried Bag-AttentionNet ins_net =Attention
#7
xuzhang5788
opened
2 years ago
3
Project updates
#6
dzankov
closed
2 years ago
0
modify code to work with NetworkX >= 2.4
#5
PatWalters
opened
3 years ago
0
rename data files
#4
rajarshi
opened
3 years ago
0
make a release for the version used in the preprint
#3
egonw
opened
3 years ago
0
repo URL in preprint
#2
egonw
opened
3 years ago
0
LICENSE missing
#1
egonw
opened
3 years ago
1