keiserlab/keras-neural-graph-fingerprint
Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
PythonMIT
Issues
- 3
Make compatible with Keras 2
#12 opened by LimKaiZhuo - 0
Make compatible with tensorflow backend
#11 opened by tivaro - 0
Make compatible with keras 2
#10 opened by tivaro - 0
Improve neighbour lookup performance
#9 opened by tivaro - 0
Use SparseTensors in preprocessing
#8 opened by tivaro - 0
Implement sparse iterator
#7 opened by tivaro - 0
Rewrite tensorise_smiles for multicore
#6 opened by tivaro - 1
Add support for multiple internal layers.
#5 opened by tivaro - 2
Implement Layers as layer wrapper
#4 opened by tivaro - 0
Add bond features to NeuralGraphOutput
#3 opened by tivaro - 0
Add trainable weights
#2 opened by tivaro - 0
Bond representation
#1 opened by tivaro