Pinned

1. pychemlp pychemlp Public

   Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties

   Python 9 5

2. molz molz Public

   Statistical analysis tool to help identify molecular substructures that promote target properties.

   Python 9 3

3. polyhts polyhts Public

   High-level module for ultra-fast structural optimisation and property calculations of organic co-polymers.

   Python 3 1

4. smilescombine smilescombine Public

   Combinatorially combine functional groups with molecular templates

   Python 7 6

5. db-builder db-builder Public

   Dashboard for curating databases of molecular building blocks

   Python

6. jtnnencoder jtnnencoder Public

   Pip installable version of the encoder portion of the Junction Tree Variational Autoencoder https://arxiv.org/abs/1802.04364,

   Python 4 1