diff --git a/README.md b/README.md index 7b3aec945737f57da6d44149f8b44eb5da957255..96e3ad7a02b1df1d95f9d67e9433adcc5a351110 100644 --- a/README.md +++ b/README.md @@ -27,7 +27,7 @@ The dataset is intended for machine-learning studies of designed protein-protein The dataset is indexed by a single `metadata.csv` file. Benchmark partitions are encoded in the `split` column. Structure paths are provided directly in the metadata table. -The released complex structures are full target-binder complex models in a superimposed coordinate frame. The relative path to each structure is given in the `target_binder_complex_pdb_path` column. Predicted apo structures for the target and binder are provided under `target_alone_pdb_path` and `binder_alone_pdb_path`. +The released complex structures are full target-binder complex models in a superimposed coordinate frame. The relative path to each structure is given in the `target_binder_complex_pdb_path` column. Predicted apo structures for the target domain and binder are provided under `target_domain_pdb_path` and `binder_alone_pdb_path`, and the full-length apo target structure under `target_structure_pdb_path`. Repository organization: @@ -37,19 +37,21 @@ Repository organization: ├── metadata.csv └── structures/ ├── [xx]/ # first two characters of target_name - │ ├── [target_name_1].tar.gz - │ └── [target_name_2].tar.gz + │ ├── [target_name_1].tar + │ └── [target_name_2].tar └── ... ``` -Each archive contains the structure files for one target: +Each archive is an uncompressed `.tar` containing the structure files for one target: ```text -[target_name].tar.gz -└── [target_domain]/ - ├── [design_name].pdb - ├── [design_name]_binder_alone.pdb - └── [design_name]_full_target_structure.pdb +[target_name].tar +├── [target_name].pdb # full-length predicted target structure +└── [target_name]_[domain]/ + ├── [target_name]_[domain].pdb # predicted apo target domain + └── [design_name]/ + ├── [design_name].pdb # superimposed target-binder complex + └── [design_name]_binder_alone.pdb # predicted apo binder ``` ## Metadata Columns @@ -64,10 +66,12 @@ Each archive contains the structure files for one target: | `split` | Split assignment: `train`, `validation`, `test`, or `deleaked`. | | `paired_interface_cluster_id` | Paired target-side/binder-side interface cluster identifier used for leakage-controlled splitting. | | `cluster_member_type` | Cluster membership annotation for the validation and test splits. `cluster_rep` denotes the randomly selected representative used for one-per-cluster validation/test evaluation; `cluster_member` denotes other members of the same cluster. | -| `structure_archive` | Relative path to the target-level `tar.gz` archive containing the structure files. | +| `structure_archive` | Relative path to the target-level `tar` archive containing the structure files. | | `target_binder_complex_pdb_path` | Path inside the archive to the superimposed target-domain–binder complex PDB file. | | `binder_alone_pdb_path` | Path inside the archive to the binder-only PDB file. | -| `target_alone_pdb_path` | Path inside the archive to the target-only PDB file. | +| `target_domain_pdb_path` | Path inside the archive to the apo target-domain PDB file (one per target domain, shared across its designs). | +| `target_structure_pdb_path` | Path inside the archive to the full-length apo target structure PDB file (one per target). | +| `binder_sequence` | Amino-acid sequence (one-letter) of the designed binder, parsed from the apo binder PDB. | ## Dataset Splits @@ -75,12 +79,12 @@ The dataset provides predefined train, validation, and test partitions. Complexe | Split | Complexes | Share | |---|---:|---:| -| train | 131,939 | 43.10% | -| validation | 53,549 | 17.49% | -| test | 52,137 | 17.03% | +| train | 131,936 | 43.10% | +| validation | 53,548 | 17.49% | +| test | 52,132 | 17.03% | | deleaked | 68,521 | 22.38% | -| total | 306,146 | 100.00% | -| usable benchmark | 237,625 | 77.62% | +| total | 306,137 | 100.00% | +| usable benchmark | 237,616 | 77.62% | The usable benchmark consists of the train, validation, and test partitions only. @@ -102,7 +106,7 @@ As an independent audit, we assessed whether ProteinMPNN sister variants derived Among 120,609 backbones with ProteinMPNN sister variants, 120,082 were contained within a single paired-interface cluster, whereas 527 were split across multiple clusters. 99.56% of multi-member backbone groups were captured by the paired-interface clustering procedure. -After deleaking, only 14 of the 85,037 multi-member backbone groups in the usable benchmark (0.016%) have sister variants split 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