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Releases: MDAnalysis/RDKitConverter-benchmark
Releases · MDAnalysis/RDKitConverter-benchmark
Release list
MDAnalysis 2.4.3
| Description | Value |
|---|---|
| MDAnalysis version | 2.4.3 |
| Accuracy | 99.19% |
| Number of molecules fetched | 2,372,174 |
| Number of molecules processed | 2,166,327 |
| Number of molecules failed | 17,577 |
Link to substructures prone to failing
Changes:
- Updated to ChEMBL 33
- Updated RDKit to
2022.09.1
First iteration - 2022-05-23
First iteration of the benchmark:
| 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 |