├── .gitignore ├── LICENSE ├── README.md ├── molencoder ├── __init__.py ├── cli │ ├── __init__.py │ ├── main.py │ ├── parser_download.py │ └── parser_train.py ├── featurizers.py ├── models.py └── utils.py ├── ref └── ref_model.pth.tar ├── requirements.txt └── setup.py /.gitignore: -------------------------------------------------------------------------------- 1 | .pyc 2 | build/ 3 | dist/ 4 | *.egg-info/ 5 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/README.md -------------------------------------------------------------------------------- /molencoder/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /molencoder/cli/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /molencoder/cli/main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/molencoder/cli/main.py -------------------------------------------------------------------------------- /molencoder/cli/parser_download.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/molencoder/cli/parser_download.py -------------------------------------------------------------------------------- /molencoder/cli/parser_train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/molencoder/cli/parser_train.py -------------------------------------------------------------------------------- /molencoder/featurizers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/molencoder/featurizers.py -------------------------------------------------------------------------------- /molencoder/models.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/molencoder/models.py -------------------------------------------------------------------------------- /molencoder/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/molencoder/utils.py -------------------------------------------------------------------------------- /ref/ref_model.pth.tar: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/ref/ref_model.pth.tar -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | torch 2 | numpy 3 | pandas 4 | progressbar2 5 | h5py 6 | pyyaml 7 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cxhernandez/molencoder/HEAD/setup.py --------------------------------------------------------------------------------