search

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
3 stars 0 forks source link

Add CMILES For Smiles Standardization #22

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR makes use of CMILES to ensure standardized SMILES strings are used in any smiles comparisons.

Status