Matthew Masters issues

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                                            Matthew Masters

Valence is incorrect for heme (xyz -> mol2)

- [x] I believe this to be a bug with Open Babel - [ ] This is a feature request ## Environment Information Open Babel version: 3.1.0 Operating system and...

RDKit chirality error causing failure in 144 systems of test set

I'm trying to reproduce the results from the paper and so after generating the ESM embeddings I entered: `python -m inference --protein_ligand_csv data/testset_csv.csv --out_dir results/user_predictions_testset --inference_steps 20 --samples_per_complex 40 --batch_size...