diff --git a/README.md b/README.md index 9678c9a..3c645d7 100644 --- a/README.md +++ b/README.md @@ -2,11 +2,23 @@ This repository benchmarks the ability of MDAnalysis' `RDKitConverter` to infer bond orders and charges from molecules with all hydrogens explicit. +To cite this repository, please use the following DOI: + +[![DOI](https://zenodo.org/badge/471816709.svg)](https://zenodo.org/badge/latestdoi/471816709) + ## Results ![current accuracy](https://img.shields.io/endpoint?url=https%3A%2F%2Fraw.githubusercontent.com%2FMDAnalysis%2FRDKitConverter-benchmark%2Fmain%2Fresults%2Fbadge.json) -Details on the benchmark can be found [here](results/results.json). +| Description | Value | +| --- | --- | +| **MDAnalysis version** | 2.2.0-dev0 | +| **Accuracy** | 99.14% | +| **Number of molecules fetched** | 2,136,187 | +| **Number of molecules processed** | 1,942,004 | +| **Number of molecules failed** | 16,615 | + +Details on the benchmark can also be found [here](results/results.json). The **interactive list of molecules** currently failing can be accessed [here](https://raw.githack.com/MDAnalysis/RDKitConverter-benchmark/main/results/failed_molecules.html) (click on a molecule's image to zoom in).