├── README.md ├── tutorials ├── 01_loading_data.ipynb ├── 02_loading_rdkit_mols.ipynb ├── 03_loading_molecule_net.ipynb └── 04_comparing_ensembles.ipynb └── utils ├── __init__.py └── compare.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/geom/HEAD/README.md -------------------------------------------------------------------------------- /tutorials/01_loading_data.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/geom/HEAD/tutorials/01_loading_data.ipynb -------------------------------------------------------------------------------- /tutorials/02_loading_rdkit_mols.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/geom/HEAD/tutorials/02_loading_rdkit_mols.ipynb -------------------------------------------------------------------------------- /tutorials/03_loading_molecule_net.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/geom/HEAD/tutorials/03_loading_molecule_net.ipynb -------------------------------------------------------------------------------- /tutorials/04_comparing_ensembles.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/geom/HEAD/tutorials/04_comparing_ensembles.ipynb -------------------------------------------------------------------------------- /utils/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /utils/compare.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/learningmatter-mit/geom/HEAD/utils/compare.py --------------------------------------------------------------------------------