diff --git a/docs/examples/load_and_visualize_structures.py b/docs/examples/load_and_visualize_structures.py index 5841e48a..1421c200 100644 --- a/docs/examples/load_and_visualize_structures.py +++ b/docs/examples/load_and_visualize_structures.py @@ -82,7 +82,7 @@ print("Available annotations:") annotations = atom_array.get_annotation_categories() for i, annotation in enumerate(annotations): - print(f" {i+1:2d}. {annotation}") + print(f" {i + 1:2d}. {annotation}") # %% diff --git a/src/atomworks/biotite_patch.py b/src/atomworks/biotite_patch.py index 96c99828..28de1faa 100644 --- a/src/atomworks/biotite_patch.py +++ b/src/atomworks/biotite_patch.py @@ -184,7 +184,7 @@ def array(atoms: list[Atom]) -> AtomArray: for i, atom in enumerate(atoms): if sorted(atom._annot.keys()) != names: raise ValueError( - f"The atom at index {i} does not share the same " f"annotation categories as the atom at index 0" + f"The atom at index {i} does not share the same annotation categories as the atom at index 0" ) array = AtomArray(len(atoms)) diff --git a/src/atomworks/io/parser.py b/src/atomworks/io/parser.py index e539d353..d57e75fe 100644 --- a/src/atomworks/io/parser.py +++ b/src/atomworks/io/parser.py @@ -125,7 +125,7 @@ def _build_cache_file_path( def parse( filename: os.PathLike | io.StringIO | io.BytesIO, *, - file_type: Literal["cif", "pdb"] | None = None, + file_type: Literal["cif", "pdb", "mmjson"] | None = None, ccd_mirror_path: os.PathLike | None = CCD_MIRROR_PATH, cache_dir: os.PathLike | None = None, save_to_cache: bool = False, @@ -163,7 +163,7 @@ def parse( atomic-level structure (e.g. .cif, .bcif, .cif.gz, .pdb), although .cif files are strongly recommended. **Wrapper arguments:** - file_type (Literal["cif", "pdb"] | None, optional): The file type of the structure file. + file_type (Literal["cif", "pdb", "mmjson"] | None, optional): The file type of the structure file. If not provided, the file type will be inferred automatically. load_from_cache (bool, optional): Whether to load pre-compiled results from cache. Defaults to False. cache_dir (PathLike, optional): Directory path to save pre-compiled results. Defaults to None. @@ -329,9 +329,10 @@ def parse( build_assembly=build_assembly, extra_fields=extra_fields, ) - elif file_type in ("cif", "bcif"): + elif file_type in ("cif", "bcif", "mmjson"): result = _parse_from_cif( filename=filename, + file_type=file_type, ccd_mirror_path=ccd_mirror_path, add_missing_atoms=add_missing_atoms, add_id_and_entity_annotations=add_id_and_entity_annotations, @@ -684,7 +685,9 @@ def parse_atom_array( return data_dict -def _parse_from_cif(filename: os.PathLike | io.StringIO | io.BytesIO, **kwargs) -> dict[str, Any]: +def _parse_from_cif( + filename: os.PathLike | io.StringIO | io.BytesIO, file_type: str | None = None, **kwargs +) -> dict[str, Any]: """Parse the CIF file. Return chain information, residue information, atom array, and metadata. @@ -696,7 +699,7 @@ def _parse_from_cif(filename: os.PathLike | io.StringIO | io.BytesIO, **kwargs) data_dict = {"extra_info": {}} # ... read the CIF file into the dictionary (we will clean up the dictionary before returning) - cif_file = read_any(filename) + cif_file = read_any(filename, file_type=file_type) data_dict["cif_block"] = cif_file.block # ... load metadata into "metadata" key (either from RCSB standard fields, or from the custom `extra_metadata` field) diff --git a/src/atomworks/io/utils/io_utils.py b/src/atomworks/io/utils/io_utils.py index 3817f2a0..dd230669 100644 --- a/src/atomworks/io/utils/io_utils.py +++ b/src/atomworks/io/utils/io_utils.py @@ -15,6 +15,7 @@ import gzip import io +import json import logging import os import re @@ -44,7 +45,18 @@ logger = logging.getLogger("atomworks.io") -CIF_LIKE_EXTENSIONS = {".cif", ".pdb", ".bcif", ".cif.gz", ".pdb.gz", ".bcif.gz"} +CIF_LIKE_EXTENSIONS = { + ".cif", + ".pdb", + ".bcif", + ".cif.gz", + ".pdb.gz", + ".bcif.gz", + ".json", + ".json.gz", + ".mmjson", + ".mmjson.gz", +} @contextmanager @@ -86,7 +98,7 @@ def _get_logged_in_user() -> str: def load_any( file_or_buffer: os.PathLike | io.StringIO | io.BytesIO, - file_type: Literal["cif", "mmcif", "pdbx", "pdb", "pdb1", "bcif"] | None = None, + file_type: Literal["cif", "mmcif", "pdbx", "pdb", "pdb1", "bcif", "mmjson"] | None = None, *, extra_fields: list[str] | Literal["all"] = [], include_bonds: bool = True, @@ -320,7 +332,28 @@ def get_structure( return atom_array_stack -def infer_pdb_file_type(path_or_buffer: os.PathLike | io.StringIO | io.BytesIO) -> Literal["cif", "pdb", "bcif", "sdf"]: +def _infer_file_type_from_buffer(buffer: io.BytesIO | io.StringIO) -> str: + """Infer file type from buffer contents.""" + if isinstance(buffer, io.BytesIO): + return "bcif" + + # StringIO - peek at contents to determine format + buffer.seek(0) + first_char = buffer.read(1) + buffer.readline() # finish first line + second_line = buffer.readline() + buffer.seek(0) + + if first_char == "{": + return "mmjson" + if second_line.startswith("#"): + return "cif" + return "pdb" + + +def infer_pdb_file_type( + path_or_buffer: os.PathLike | io.StringIO | io.BytesIO, +) -> Literal["cif", "pdb", "bcif", "sdf", "mmjson"]: """ Infer the file type of a PDB file or buffer. """ @@ -329,15 +362,8 @@ def infer_pdb_file_type(path_or_buffer: os.PathLike | io.StringIO | io.BytesIO) path_or_buffer = Path(path_or_buffer) # Determine file type and open context - if isinstance(path_or_buffer, io.BytesIO): - return "bcif" - elif isinstance(path_or_buffer, io.StringIO): - # ... if second line starts with '#', it is very likely a cif file - path_or_buffer.seek(0) - path_or_buffer.readline() # Skip the first line - second_line = path_or_buffer.readline().strip() - path_or_buffer.seek(0) - return "cif" if second_line.startswith("#") else "pdb" + if isinstance(path_or_buffer, io.StringIO | io.BytesIO): + return _infer_file_type_from_buffer(path_or_buffer) elif isinstance(path_or_buffer, Path): if path_or_buffer.suffix in (".gz", ".gzip"): inferred_file_type = Path(path_or_buffer.stem).suffix.lstrip(".") @@ -353,13 +379,32 @@ def infer_pdb_file_type(path_or_buffer: os.PathLike | io.StringIO | io.BytesIO) return "bcif" elif inferred_file_type == "sdf": return "sdf" + elif inferred_file_type in ("json", "mmjson"): + return "mmjson" else: raise ValueError(f"Unsupported file type: {inferred_file_type}") +def _read_mmjson(file_obj: io.StringIO | io.BytesIO | io.TextIOWrapper) -> pdbx.CIFFile: + """Read an mmjson file into a CIFFile object.""" + data = json.load(file_obj) + cif_file = pdbx.CIFFile() + for block_name, block_data in data.items(): + cif_block = pdbx.CIFBlock() + for cat_name, cat_data in block_data.items(): + cif_category = pdbx.CIFCategory() + for col_name, col_data in cat_data.items(): + # Convert None to "?" and ensure all elements are strings + processed_data = [str(x) if x is not None else "?" for x in col_data] + cif_category[col_name] = pdbx.CIFColumn(processed_data) + cif_block[cat_name] = cif_category + cif_file[block_name] = cif_block + return cif_file + + def read_any( path_or_buffer: os.PathLike | io.StringIO | io.BytesIO, - file_type: Literal["cif", "pdb", "bcif", "sdf"] | None = None, + file_type: Literal["cif", "pdb", "bcif", "sdf", "mmjson"] | None = None, ) -> pdbx.CIFFile | biotite_pdb.PDBFile | pdbx.BinaryCIFFile: """ Reads any of the allowed file types into the appropriate Biotite file object. @@ -367,7 +412,7 @@ def read_any( Args: path_or_buffer (PathLike | io.StringIO | io.BytesIO): The path to the file or a buffer to read from. If a buffer, it's highly recommended to specify the file_type. - file_type (Literal["cif", "pdb", "bcif"], optional): Type of the file. + file_type (Literal["cif", "pdb", "bcif", "mmjson"], optional): Type of the file. If None, it will be inferred from the file extension. When using a buffer, the file type must be specified. Returns: @@ -379,7 +424,8 @@ def read_any( # Determine file type if file_type is None: file_type = infer_pdb_file_type(path_or_buffer) - open_mode = "rb" if file_type == "bcif" else "rt" + + open_mode = "rb" if file_type == "bcif" else "rt" # Convert string paths to Path objects and decompress if necessary if isinstance(path_or_buffer, str | Path): @@ -398,6 +444,13 @@ def read_any( file_cls = pdbx.BinaryCIFFile elif file_type == "sdf": file_cls = mol.SDFile + elif file_type == "mmjson": + # Special handling for mmjson + if isinstance(path_or_buffer, io.StringIO | io.BytesIO): + return _read_mmjson(path_or_buffer) + else: + with open(path_or_buffer) as f: + return _read_mmjson(f) else: raise ValueError(f"Unsupported file type: {file_type}") diff --git a/src/atomworks/io/utils/query.py b/src/atomworks/io/utils/query.py index 9ce41249..5bc29ec3 100644 --- a/src/atomworks/io/utils/query.py +++ b/src/atomworks/io/utils/query.py @@ -200,7 +200,7 @@ def _ensure_bool_array(mask: Any, expected_length: int) -> np.ndarray: # Check length if len(mask) != expected_length: raise ValueError( - f"Query resulted in mask of length {len(mask)}, " f"but AtomArray has length {expected_length}" + f"Query resulted in mask of length {len(mask)}, but AtomArray has length {expected_length}" ) return mask diff --git a/src/atomworks/ml/datasets/concat_dataset.py b/src/atomworks/ml/datasets/concat_dataset.py index d4f15178..83b70265 100644 --- a/src/atomworks/ml/datasets/concat_dataset.py +++ b/src/atomworks/ml/datasets/concat_dataset.py @@ -222,7 +222,7 @@ def __getitem__(self, idxs: tuple[int, ...]) -> Any: for i, idx in enumerate(idxs): dataset = self.dataset if i == 0 else self.fallback_dataset - dataset_name = "Primary dataset" if i == 0 else f"Fallback {i}/{len(idxs)-1}" + dataset_name = "Primary dataset" if i == 0 else f"Fallback {i}/{len(idxs) - 1}" try: return dataset[idx] @@ -238,11 +238,11 @@ def __getitem__(self, idxs: tuple[int, ...]) -> Any: # Log fallback attempt if not the last one if i < len(idxs) - 1: - logger.warning(f"({dataset_name}): Trying fallback index {idxs[i+1]}.{example_id}") + logger.warning(f"({dataset_name}): Trying fallback index {idxs[i + 1]}.{example_id}") # All attempts failed logger.error( - f"(Exceeded all {len(idxs)-1} fallbacks. Training will crash now. Errors: {error_list} for examples: {example_id_list})" + f"(Exceeded all {len(idxs) - 1} fallbacks. Training will crash now. Errors: {error_list} for examples: {example_id_list})" ) raise RuntimeError(f"All attempts failed for indices {idxs}. See error_list for details.") from ExceptionGroup( "All fallback attempts failed", error_list diff --git a/src/atomworks/ml/preprocessing/msa/finding.py b/src/atomworks/ml/preprocessing/msa/finding.py index 27aa118f..6f4f0d38 100644 --- a/src/atomworks/ml/preprocessing/msa/finding.py +++ b/src/atomworks/ml/preprocessing/msa/finding.py @@ -110,7 +110,7 @@ def _build_msa_file_paths( for shard_depth in shard_depths: # Build shard path like "ab/cd/" for depth 2 with hash "abcd123..." - shard_path = "".join([f"{sequence_hash[(i*2):(i+1)*2]}/" for i in range(shard_depth)]) + shard_path = "".join([f"{sequence_hash[(i * 2) : (i + 1) * 2]}/" for i in range(shard_depth)]) for extension in extensions: file_path = msa_dir / shard_path / f"{sequence_hash}{extension}" diff --git a/src/atomworks/ml/transforms/design_task.py b/src/atomworks/ml/transforms/design_task.py index 242b7682..3200544e 100644 --- a/src/atomworks/ml/transforms/design_task.py +++ b/src/atomworks/ml/transforms/design_task.py @@ -85,7 +85,7 @@ def __init__( if not design_tasks_to_use: logger.warning( - "No design tasks with non-zero frequency found. " "SampleDesignTask will act as an identity transform." + "No design tasks with non-zero frequency found. SampleDesignTask will act as an identity transform." ) self.design_tasks = design_tasks_to_use diff --git a/src/atomworks_cli/find.py b/src/atomworks_cli/find.py index d370c0f0..2d1f598d 100644 --- a/src/atomworks_cli/find.py +++ b/src/atomworks_cli/find.py @@ -145,7 +145,7 @@ def find( ) typer.secho(f" Found MSAs: {found_count:,} ({coverage_percent:.1f}%)", fg=found_color) typer.secho( - f" Missing MSAs: {missing_count:,} ({100-coverage_percent:.1f}%)", + f" Missing MSAs: {missing_count:,} ({100 - coverage_percent:.1f}%)", fg=typer.colors.RED if missing_count > 0 else typer.colors.GREEN, ) diff --git a/tests/data/io/2hhb.cif.gz b/tests/data/io/2hhb.cif.gz new file mode 100644 index 00000000..19767c42 Binary files /dev/null and b/tests/data/io/2hhb.cif.gz differ diff --git a/tests/data/io/2hhb.json.gz b/tests/data/io/2hhb.json.gz new file mode 100644 index 00000000..f4b34247 Binary files /dev/null and b/tests/data/io/2hhb.json.gz differ diff --git a/tests/io/tools/test_mmjson.py b/tests/io/tools/test_mmjson.py new file mode 100644 index 00000000..25e80ff7 --- /dev/null +++ b/tests/io/tools/test_mmjson.py @@ -0,0 +1,28 @@ +from atomworks.io.parser import parse +from atomworks.io.utils.io_utils import infer_pdb_file_type +from atomworks.io.utils.testing import assert_same_atom_array +from tests.conftest import TEST_DATA_DIR + + +def test_mmjson_inference_and_parsing(): + json_path = TEST_DATA_DIR / "io" / "2hhb.json.gz" + cif_path = TEST_DATA_DIR / "io" / "2hhb.cif.gz" + + assert json_path.exists(), f"mmJSON file not found at {json_path}" + assert cif_path.exists(), f"CIF file not found at {cif_path}" + + # 1. 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