0.0.1

Initial models-v1

This is a pre-release containing proto-type models compatible with dgl<v.1 and nagl<=0.0.9 models after this release will be compatible with dgl=v.1.

• add the initial models and parameters by @jthorton in #1
• Plugins by @jthorton in #2
• Missing conformer fix by @jthorton in #4
• Rdkit update by @jthorton in #5
• Add more feature functions by @jthorton in #6
• Espaloma style model by @jthorton in #7
• Activation function by @jthorton in #8
• Rfree model2 by @jthorton in #9
• Esploma charge support by @jthorton in #10
• Support QUBEKit fit BCCs by @jthorton in #11
• Update lightning checkpoint files by @jthorton in #12

New Contributors

• @jthorton made their first contribution in #1

Full Changelog: https://github.com/jthorton/nagl-mbis/commits/0.0.1