Published October 9, 2025 | Version 0.1.0
Dataset Open

EspalomaCharge training dataset

Authors/Creators

  • 1. ROR icon Memorial Sloan Kettering Cancer Center

Contributors

Data manager:

  • 1. Sloan Kettering Institute

Description

Minimal data set to train EspalomaCharge models using the tools and scripts in https://github.com/choderalab/espaloma-charge 

Files

spice-expanded-molecules.csv

Files (1.5 GB)

Name Size
md5:a18038998abedbe606b305b525de8de1
23.6 MB Preview Download
md5:16bfc854271c74eb0ba91d4db5a0043d
1.4 MB Download
md5:a289ff908e3c1874b9f20457ff3e729e
1.5 GB Download
md5:1f0c8e0343d61cea118143b23300f63f
36.5 MB Download