AlkEthOH interaction-typing task - #20

Draft

maxentile wants to merge 17 commits into

mainfrom

Commits on May 27, 2020

ignore pycharm, .DS_Store
maxentile
committed
5f6f55d
alkethoh rings interaction-typing dataset
maxentile
committed
9dc8cd4
fix key error: 'Torsions' --> 'ProperTorsions'
maxentile
committed
bdeccba
save also openff mols
maxentile
committed
c91dce0

Commits on May 28, 2020

dicts instead of lists for mols and labeled_mols
maxentile
committed
6953869
initial rule-based baseline typers
maxentile
committed
78cd003
spruce up molecule-labeling script
maxentile
committed
5a04528
add type hints and reduce duplicated code alkethoh/baseline_typers
maxentile
committed
8859561
add alkethoh dataset using lfs
maxentile
committed
305f56a
Create pytorch_datasets.py
maxentile
committed
3c96239
string indices --> integer indices
maxentile
committed
f836827
remove AlkEthOH dataset files from .gitignore
maxentile
committed
cf91010
hgfp/data --> espaloma/data
maxentile
committed
8e0a3d3

Commits on Jun 1, 2020

local paths --> pkg_resources.resource_filename's
maxentile
committed
973d5e1

Commits on Jun 4, 2020

remove rule-based type-classifiers
maxentile
committed
90e917f
add cross-entropy loss as instance method of classification dataset
maxentile
committed
6619b2b
refactor type-datasets
maxentile
committed
7488ce2