Evaluation for "Fast, Efficient Fragment-Based Coordinate Generation for Open Babel"

This repository collects evaluation scripts and data for "Fast, Efficient Fragment-Based Coordinate Generation for Open Babel".

Contents

• OB-new: Coordinate generation scripts, SDFs generated by this work and logs
• OB-org: Coordinate generation scripts, SDFs generated by original Open Babel (v 2.4.1) and logs
• data: Data for evaluation
• evaluation: Evaluation scripts and results
• rdkit: Coordinate generation scripts, SDFs generated by RDKit (Release 2018.09.1) and logs