From 7afcf19b01edbd4b1d0a72c3d025438053d6e812 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 14:29:59 +0200 Subject: [PATCH 01/13] chore: Update pyarrow dependency --- README.md | 7 ------- pyproject.toml | 2 +- 2 files changed, 1 insertion(+), 8 deletions(-) diff --git a/README.md b/README.md index e266150..4bcdd46 100644 --- a/README.md +++ b/README.md @@ -27,13 +27,6 @@ Create a virtual environment: uv sync ``` -> **Note:** This project requires PyArrow >= 23.0.1. If you encounter errors -> related to parquet files, upgrade PyArrow by running: -> -> ```sh -> uv add --upgrade pyarrow -> ``` - ## Scrape MD data repositories Currently, we are scraping the following data repositories: diff --git a/pyproject.toml b/pyproject.toml index dfae865..4b97862 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -43,7 +43,7 @@ dependencies = [ "certifi>=2026.1.4", "html5lib>=1.1", "pandas>=2.3.3", - "pyarrow>=23.0.0", + "pyarrow>=23.0.1", "tqdm>=4.67.3", "sqlmodel>=0.0.37", "fastparquet>=2025.12.0", From 5f4ed6ebec40f877a20ca386b90076b144f203e4 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 14:31:24 +0200 Subject: [PATCH 02/13] chore: Update lock file --- uv.lock | 2481 +++++++++++++++++++++++++++++-------------------------- 1 file changed, 1294 insertions(+), 1187 deletions(-) diff --git a/uv.lock b/uv.lock index 41d731a..50e0281 100644 --- a/uv.lock +++ b/uv.lock @@ -33,15 +33,15 @@ wheels = [ [[package]] name = "anyio" -version = 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-62,7 +62,7 @@ dev = [ "jupyterlab>=4.4.9", "matplotlib>=3.10.1", "plotly>=6.0.0", - "prek>=0.3.2", + "prek>=0.4.10", "pysankeybeta>=1.4.2", "pytest>=9.0.2", "ruff>=0.15.5", diff --git a/uv.lock b/uv.lock index 50e0281..a67d700 100644 --- a/uv.lock +++ b/uv.lock @@ -1912,7 +1912,7 @@ dev = [ { name = "jupyterlab", specifier = ">=4.4.9" }, { name = "matplotlib", specifier = ">=3.10.1" }, { name = "plotly", specifier = ">=6.0.0" }, - { name = "prek", specifier = ">=0.3.2" }, + { name = "prek", specifier = ">=0.4.10" }, { name = "pysankeybeta", specifier = ">=1.4.2" }, { name = "pytest", specifier = ">=9.0.2" }, { name = "ruff", specifier = ">=0.15.5" }, From aa9ce29b196a570423800275aa57b8c72fe4d6e9 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 14:41:02 +0200 Subject: [PATCH 04/13] chore: Update script to build data schema --- .gitignore | 1 + README.md | 16 ++++++++-------- data/models/pydantic_schema.png | Bin 219954 -> 253610 bytes src/mdverse/models/draw_pydantic_schema.py | 6 +++--- 4 files changed, 12 insertions(+), 11 deletions(-) diff --git a/.gitignore b/.gitignore index 1b0c740..fe8666b 100644 --- a/.gitignore +++ b/.gitignore @@ -3,6 +3,7 @@ *.parquet *.dbs data/* +!data/models/*png !data/.gitkeep logs/* *.log diff --git a/README.md b/README.md index 4bcdd46..cf2b718 100644 --- a/README.md +++ b/README.md @@ -43,6 +43,14 @@ Soon: - [OSF](docs/osf.md) - [NMRlipids](docs/nmrlipids.md) +### Data model for scraped data + +Generate a visual diagram of the Pydantic model schema to see how scraped medadata are represented: + +```sh +uv run draw-pydantic-schema --out_path data/models/pydantic_schema.png +``` + ### Scraping Zenodo, Figshare and OSF To scrape Zenodo, Figshare and OSF, you need a token. 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help="Path where the generated data model image will be saved.", ) def main(out_path: Path) -> None: """Generate and save an Entity-Relationship Diagram for Pydantic metadata models.""" logger = create_logger() - logger.info("Initializing Entity-Relationship Diagram.") + logger.info("Building schema for data model...") diagram = erd.EntityRelationshipDiagram() # Add Pydantic models to the diagram diagram.add_model(DatasetMetadata) From 5604800f2a14bb77b12729dca45566cf300186a2 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 14:59:25 +0200 Subject: [PATCH 05/13] feat: Update authors metadata --- src/mdverse/scrapers/figshare.py | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/src/mdverse/scrapers/figshare.py b/src/mdverse/scrapers/figshare.py index 4162869..f59dd62 100644 --- a/src/mdverse/scrapers/figshare.py +++ b/src/mdverse/scrapers/figshare.py @@ -12,6 +12,7 @@ from mdverse.core.logger import create_logger from mdverse.models.enums import DatasetSourceName from mdverse.models.file import FileMetadata +from mdverse.models.person import Person from mdverse.models.scraper import ScraperContext from mdverse.models.utils import ( export_list_of_models_to_parquet, @@ -200,7 +201,7 @@ def scrap_zip_files_content( f"({zip_files_counter:,}/{len(zip_files):,}" f":{zip_files_counter / len(zip_files):.0%})" ) - logger.success("Done extracting files from zip archives.") + logger.success("Done extracting files from zip archives") return files_in_zip_metadata @@ -244,8 +245,13 @@ def extract_metadata_from_single_dataset_record( "date_created": record_json.get("created_date"), "date_last_updated": record_json.get("modified_date"), "title": clean_text(record_json.get("title", "")), - "author_names": [ - clean_text(author.get("full_name")) + "authors": [ + Person( + full_name=clean_text(author.get("full_name")), + first_name=clean_text(author.get("first_name")), + last_name=clean_text(author.get("last_name")), + orcid=clean_text(author.get("orcid_id")), + ) for author in record_json.get("authors", []) ], # Remove far too many line breaks in description. @@ -365,7 +371,7 @@ def search_all_datasets( found_datasets_per_keyword += found_datasets_per_keyword_per_page logger.info( f"Page {page} fetched " - f"({len(found_datasets_per_keyword_per_page)} datasets)." + f"({len(found_datasets_per_keyword_per_page)} datasets)" ) page += 1 found_datasets_per_filetype.update(found_datasets_per_keyword) @@ -430,7 +436,7 @@ def get_metadata_for_datasets_and_files( dataset_metadata, files_metadata = extract_metadata_from_single_dataset_record( resp_json_article, scraper ) - logger.info("Done.") + logger.info("Done") # Append non-empty metadata to datasets and files lists. if dataset_metadata: datasets_lst.append(dataset_metadata) From 9b7adf52e76f15f3677e89b51e454f2eb5cf8b0c Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 16:01:54 +0200 Subject: [PATCH 06/13] chore: Fix typo --- src/mdverse/scrapers/network.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/mdverse/scrapers/network.py b/src/mdverse/scrapers/network.py index 66f1526..c8f2a8e 100644 --- a/src/mdverse/scrapers/network.py +++ b/src/mdverse/scrapers/network.py @@ -310,7 +310,7 @@ def get_zip_file_content_from_http_request( file_list.append( {"file_name": file_item.filename, "file_size": file_item.file_size} ) - logger.debug(f"Found {len(file_list)} files in the ZIP file.") + logger.debug(f"Found {len(file_list)} files in the ZIP file") return file_list From e2b7f580625936ba56fff622fb93d8cbf4f82c38 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 16:03:18 +0200 Subject: [PATCH 07/13] feat: Add 'organism' field in Molecule model --- README.md | 2 +- data/models/pydantic_schema.png | Bin 253610 -> 254857 bytes src/mdverse/models/simulation.py | 3 +++ 3 files changed, 4 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index cf2b718..6aee689 100644 --- a/README.md +++ b/README.md @@ -48,7 +48,7 @@ Soon: Generate a visual diagram of the Pydantic model schema to see how scraped medadata are represented: ```sh -uv run draw-pydantic-schema --out_path data/models/pydantic_schema.png +uv run draw-pydantic-schema --out-path data/models/pydantic_schema.png ``` ### Scraping Zenodo, Figshare and OSF diff --git a/data/models/pydantic_schema.png b/data/models/pydantic_schema.png index b529635ce02e7ead1cb09ad4872e0fd55effc6d7..b8a5b3221e76775a2624c5eb41bd6c1288b67cae 100644 GIT binary patch delta 116066 zcmZs@1yq$?*EI|(C`w3!fJjR>NGp<3N_U5JcU&rsgmi-f64Kozc}VH*?(X{c@xGt; zdEbA0XAFkJIOptZ?X}mMYtFg-RgV$af$G1Ox;@%{s@=WWHpGNM2VQwWslcwP9a=y*oA_(K?x%sPVZ9hm=pNuoUAw9^m~8I0!YzjC}0y0h09N49Zr zXq}qUpr{lT`Ok||=7TN#9r+m+(43epPN|t{vut5GK2rYgmk;`I zs7;?99o_%_)*szTHiFmJ&#%OKPEboHJd2W!E@&iIWs1*lW@oxOQm@6Y*kXbWy1u!I z7xd%}dB*wMLY62p0=_aIp9g)(eEwl!Vf9P@U0wjcqiIRi&dv^6Q}%~+`1&@-iz%*7 zcfc}T-{CQ+e#`tirKhKdN-CHXO|K%KA%WR&bE@%-+bY=G+q*vfXZCcp{e7G5aaP>_ 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QM*si-07*qoM6N<$f+nnIYXATM diff --git a/src/mdverse/models/simulation.py b/src/mdverse/models/simulation.py index 1837882..f485a77 100644 --- a/src/mdverse/models/simulation.py +++ b/src/mdverse/models/simulation.py @@ -77,6 +77,9 @@ class Molecule(BaseModel): None, description="Sequence of the molecule for protein and nucleic acid." ) inchikey: str | None = Field(None, description="InChIKey of the molecule.") + organism: str | None = Field( + None, description="Organism the molecule is coming from." + ) external_identifiers: list[ExternalIdentifier] = Field( default_factory=list, description=("List of external database identifiers for this molecule."), From 81c7962b77cd91aa1671df181fc0c1fc41ee62ee Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 16:04:21 +0200 Subject: [PATCH 08/13] chore: Update to the new data model --- src/mdverse/scrapers/atlas.py | 136 ++++++++++++++++++++++++++-------- 1 file changed, 107 insertions(+), 29 deletions(-) diff --git a/src/mdverse/scrapers/atlas.py b/src/mdverse/scrapers/atlas.py index a4da967..ecdde26 100644 --- a/src/mdverse/scrapers/atlas.py +++ b/src/mdverse/scrapers/atlas.py @@ -14,11 +14,13 @@ from mdverse.models.dataset import DatasetMetadata from mdverse.models.enums import DatasetSourceName, ExternalDatabaseName, MoleculeType from mdverse.models.file import FileMetadata +from mdverse.models.person import Person from mdverse.models.scraper import ScraperContext from mdverse.models.simulation import ( ExternalIdentifier, ForceFieldModel, Molecule, + SimulationMetadata, Software, ) from mdverse.models.utils import ( @@ -41,14 +43,48 @@ BASE_URL = "https://www.dsimb.inserm.fr/ATLAS/" BASE_API_URL = "https://www.dsimb.inserm.fr/ATLAS/api" PDB_LIST_URL = "https://www.dsimb.inserm.fr/ATLAS/data/download/distributions/2024_11_18_ATLAS_pdb.txt" +AFFILIATION = ( + "Université Paris Cité and Université des Antilles and Université de la Réunion, " + "INSERM, BIGR, F-75014 Paris, France" +) ATLAS_METADATA = { "license": "CC-BY-NC", # https://www.dsimb.inserm.fr/ATLAS/download.html - "author_name": [ # https://academic.oup.com/nar/article/52/D1/D384/7438909 - "Yann Vander Meersche", - "Gabriel Cretin", - "Aria Gheeraert", - "Jean-Christophe Gelly", - "Tatiana Galochkina", + "authors": [ # https://academic.oup.com/nar/article/52/D1/D384/7438909 + Person( + full_name="Yann Vander Meersche", + first_name="Yann", + last_name="Vander Meersche", + orcid="0000-0002-6680-8104", + affiliation=AFFILIATION, + ), + Person( + full_name="Gabriel Cretin", + first_name="Gabriel", + last_name="Cretin", + orcid="0000-0002-3522-7083", + affiliation=AFFILIATION, + ), + Person( + full_name="Aria Gheeraert", + first_name="Aria", + last_name="Gheeraert", + orcid="0000-0001-7493-8702", + affiliation=AFFILIATION, + ), + Person( + full_name="Jean-Christophe Gelly", + first_name="Jean-Christophe", + last_name="Gelly", + orcid="0000-0001-5138-361X", + affiliation=AFFILIATION, + ), + Person( + full_name="Tatiana Galochkina", + first_name="Tatiana", + last_name="Galochkina", + orcid="0000-0002-3608-5208", + affiliation=AFFILIATION, + ), ], "doi": "10.1093/nar/gkad1084", # https://academic.oup.com/nar/article/52/D1/D384/7438909 "external_link": ["https://www.dsimb.inserm.fr/ATLAS/"], @@ -106,6 +142,47 @@ def extract_files_from_html( return files_metadata +def generate_description( + metadata: SimulationMetadata, logger: "loguru.Logger" = loguru.logger +) -> str: + """Generate description for ATLAS dataset based on metadata. + + Parameters + ---------- + metadata : SimulationMetadata + Metadata object for the dataset. + logger : loguru.Logger + Logger for logging messages. + + Returns + ------- + str + Generated description string. + """ + description = "[automatically generated] Molecular dynamics simulation of " + for molecule in metadata.molecules: + description += f"{molecule.name} " + description += f"from organism {molecule.organism} " + external_identifiers = [ + f"{ext_id.database_name.value} ID: {ext_id.identifier}" + for ext_id in molecule.external_identifiers + ] + if external_identifiers: + description += "(" + ", ".join(external_identifiers) + ") " + description += f"with {metadata.software[0].name} {metadata.software[0].version} " + forcefields_models = [ + f"{ffm.name} {ffm.version}" if ffm.version else f"{ffm.name}" + for ffm in metadata.forcefields_models + ] + if metadata.forcefields_models: + description += "using " + " and ".join(forcefields_models) + " " + description += f"at {metadata.simulation_temperatures_in_kelvin[0]} K " + description += f"for {metadata.simulation_times[0]}." + logger.debug("Dataset generated description:") + logger.debug(description) + return description + + def scrape_metadata_for_one_dataset( client: httpx.Client, chain_id: str, @@ -150,13 +227,12 @@ def scrape_metadata_for_one_dataset( "dataset_id_in_repository": chain_id, "dataset_url_in_repository": dataset_url, "title": meta_json.get("protein_name"), - "description": meta_json.get("organism"), "license": ATLAS_METADATA["license"], - "author_names": ATLAS_METADATA["author_name"], + "authors": ATLAS_METADATA["authors"], "doi": ATLAS_METADATA["doi"], "external_links": ATLAS_METADATA["external_link"], } - # Add molecules. + # Gather metadata for molecules. external_identifiers = [] if meta_json.get("PDB"): external_identifiers.append( @@ -172,37 +248,39 @@ def scrape_metadata_for_one_dataset( identifier=meta_json["UniProt"], ) ) - metadata["molecules"] = [ - Molecule( - name=meta_json.get("protein_name"), - sequence=meta_json.get("sequence"), - external_identifiers=external_identifiers, - type=MoleculeType.PROTEIN, - ) - ] - # Add software. - metadata["software"] = [ + molecule = Molecule( + name=meta_json.get("protein_name"), + sequence=meta_json.get("sequence"), + organism=meta_json.get("organism"), + external_identifiers=external_identifiers, + type=MoleculeType.PROTEIN, + ) + # Gather metadata for software. + software = [ Software( name=ATLAS_METADATA["software_name"], version=ATLAS_METADATA["software_version"], ) ] - # Add forcefields and models. - metadata["forcefields_models"] = [ + # Gather metadata for forcefields and models. + forcefields_models = [ ForceFieldModel( name=ATLAS_METADATA["forcefield_name"], version=ATLAS_METADATA["forcefield_version"], ), ForceFieldModel(name=ATLAS_METADATA["water_model"]), ] - # Add simulation temperature. - metadata["simulation_temperatures_in_kelvin"] = [ - ATLAS_METADATA["simulation_temperature"] - ] - # Add simulation time. - metadata["simulation_times"] = [ATLAS_METADATA["simulation_time"]] - # Add simulation time step. - metadata["simulation_timesteps_in_fs"] = [ATLAS_METADATA["simulation_timestep"]] + # Create simulation metadata. + simulation_metadata = SimulationMetadata( + molecules=[molecule], + software=software, + forcefields_models=forcefields_models, + simulation_temperatures_in_kelvin=[ATLAS_METADATA["simulation_temperature"]], + simulation_times=[ATLAS_METADATA["simulation_time"]], + simulation_timesteps_in_fs=[ATLAS_METADATA["simulation_timestep"]], + ) + metadata["simulation"] = simulation_metadata + metadata["description"] = generate_description(simulation_metadata) logger.info("Done.") return metadata From 05f76fb87b1685dbb94949d4d4c89e4134b39ded Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 17:07:22 +0200 Subject: [PATCH 09/13] docs: Explain how description is created --- docs/atlas.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/atlas.md b/docs/atlas.md index 19e0e92..79739cb 100644 --- a/docs/atlas.md +++ b/docs/atlas.md @@ -40,7 +40,7 @@ Example with dataset id `1k5n_A`: Remarks: - The title of the dataset is the protein name. -- No comment or description is provided. We used the organism name as description. +- No description is provided. We generate one based on other available metadata. - Parameters of molecular dynamics simulations are provided through the API endpoint . ### Metadata for files From 5b695ded28776e8bb1c3ac0fca44ccff96454841 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Fri, 17 Jul 2026 17:45:55 +0200 Subject: [PATCH 10/13] chore: Update Nomad scraper to the new data model --- src/mdverse/scrapers/nomad.py | 61 +++++++++++++++++++---------------- 1 file changed, 34 insertions(+), 27 deletions(-) diff --git a/src/mdverse/scrapers/nomad.py b/src/mdverse/scrapers/nomad.py index ff47ab0..59efa44 100644 --- a/src/mdverse/scrapers/nomad.py +++ b/src/mdverse/scrapers/nomad.py @@ -16,8 +16,9 @@ from mdverse.core.logger import create_logger from mdverse.models.dataset import DatasetMetadata from mdverse.models.enums import DatasetSourceName +from mdverse.models.person import Person from mdverse.models.scraper import ScraperContext -from mdverse.models.simulation import Molecule, Software +from mdverse.models.simulation import Molecule, SimulationMetadata, Software from mdverse.models.utils import ( export_list_of_models_to_parquet, normalize_datasets_metadata, @@ -248,7 +249,7 @@ def scrape_files_for_one_dataset( def extract_software_and_version( dataset: dict, entry_id: str, logger: "loguru.Logger" = loguru.logger -) -> list[Software] | None: +) -> list[Software]: """ Extract software name and version from the nested dataset dictionary. @@ -263,7 +264,7 @@ def extract_software_and_version( Returns ------- - list[Software] | None + list[Software] A list of Software instances with `name` and `version` fields, None otherwise. """ name = None @@ -277,7 +278,7 @@ def extract_software_and_version( return [Software(name=name, version=version)] except (ValueError, KeyError) as e: logger.warning(f"Error parsing software info for entry {entry_id}: {e}") - return None + return [] def extract_molecules_and_total_atoms( @@ -315,7 +316,7 @@ def extract_molecules_and_total_atoms( # Extract molecules. for topology in topologies: if topology.get("structural_type") == "molecule": - molecules.append( # noqa: PERF401 + molecules.append( Molecule( name=topology.get("label", "unknown"), number_of_atoms=topology.get("n_atoms"), @@ -334,7 +335,7 @@ def extract_molecules_and_total_atoms( def extract_time_step( dataset: dict, entry_id: str, logger: "loguru.Logger" = loguru.logger -) -> list[float] | None: +) -> list[float]: """ Extract the simulation time step from a dataset entry. @@ -351,12 +352,12 @@ def extract_time_step( Returns ------- - list[float] | None - A list contained the time step in fs, or None if not found. + list[float] + A list containing the time step in fs. Returns an empty list if not found. """ - time_step = None + time_steps = [] try: - time_step = ( + step = ( dataset.get("results", {}) .get("properties", {}) .get("thermodynamic", {}) @@ -365,12 +366,12 @@ def extract_time_step( .get("molecular_dynamics", {}) .get("time_step") ) - time_step = float(time_step) * 1e15 if time_step is not None else None + # Time step is provided in seconds, convert to femtoseconds (1 fs = 1e-15 s). + if step is not None: + time_steps.append(float(step) * 1e15) except (ValueError, KeyError, IndexError) as e: logger.warning(f"Could not extract time step for entry {entry_id}: {e}") - if time_step is None: - return None - return [time_step] + return time_steps def extract_datasets_metadata( @@ -408,26 +409,32 @@ def extract_datasets_metadata( "date_created": dataset.get("entry_create_time"), "date_last_updated": dataset.get("last_processing_time"), "number_of_files": len(dataset.get("files", [])), - "author_names": [a.get("name") for a in dataset.get("authors", [])], "license": dataset.get("license"), "description": dataset.get("comment"), } - # Extract simulation metadata if available. - # Software names with their versions. - metadata["software"] = extract_software_and_version(dataset, entry_id, logger) - # Molecules with their nb of atoms and number total of atoms. + # Add authors metadata. + authors = [ + Person(full_name=author.get("name")) + for author in dataset.get("authors", []) + ] + metadata["authors"] = authors + # Gather software metadata. + software = extract_software_and_version(dataset, entry_id, logger) + # Gather molecule metadata. molecules, total_atoms = extract_molecules_and_total_atoms( dataset, entry_id, logger ) - metadata["total_number_of_atoms"] = total_atoms - metadata["molecules"] = molecules - # Time step in fs. - metadata["simulation_timesteps_in_fs"] = extract_time_step( - dataset, entry_id, logger + # Gather time steps metadata. + simulation_timesteps_in_fs = extract_time_step(dataset, entry_id, logger) + # It looks like the simulation temperature is not available! + # Extract simulation metadata if available. + metadata["simulation"] = SimulationMetadata( + molecules=molecules, + total_number_of_atoms=total_atoms, + software=software, + simulation_timesteps_in_fs=simulation_timesteps_in_fs, ) - # Temperatures. - metadata["simulation_temperatures_in_kelvin"] = None # TODO? - + # Append the extracted metadata to the list of datasets metadata. datasets_metadata.append(metadata) logger.info(f"Extracted metadata for {len(datasets_metadata)} datasets.") return datasets_metadata From fbf1b073e14bfc510b0209b7945d1a472ef8224e Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Wed, 22 Jul 2026 18:55:22 +0200 Subject: [PATCH 11/13] fix: Fix small bugs --- README.md | 2 +- src/mdverse/scrapers/nomad.py | 6 ++++-- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 6aee689..76bbbe4 100644 --- a/README.md +++ b/README.md @@ -45,7 +45,7 @@ Soon: ### Data model for scraped data -Generate a visual diagram of the Pydantic model schema to see how scraped medadata are represented: +Generate a visual diagram of the Pydantic model schema to see how scraped metadata are represented: ```sh uv run draw-pydantic-schema --out-path data/models/pydantic_schema.png diff --git a/src/mdverse/scrapers/nomad.py b/src/mdverse/scrapers/nomad.py index 59efa44..e94690d 100644 --- a/src/mdverse/scrapers/nomad.py +++ b/src/mdverse/scrapers/nomad.py @@ -265,7 +265,8 @@ def extract_software_and_version( Returns ------- list[Software] - A list of Software instances with `name` and `version` fields, None otherwise. + A list of Software instances with `name` and `version` fields. + Returns an empty list if not found. """ name = None version = None @@ -273,7 +274,8 @@ def extract_software_and_version( software_info = ( dataset.get("results", {}).get("method", {}).get("simulation", {}) ) - name = software_info.get("program_name") + # Trigger KeyError if "program_name" is missing. + name = software_info["program_name"] version = software_info.get("program_version") return [Software(name=name, version=version)] except (ValueError, KeyError) as e: From 2f91881d201491365ef3282cb6a1fd232cf0f654 Mon Sep 17 00:00:00 2001 From: Pierre Poulain Date: Wed, 22 Jul 2026 19:52:25 +0200 Subject: [PATCH 12/13] Update Zenodo scraper to the new data model --- src/mdverse/scrapers/toolbox.py | 14 +++++++++++--- src/mdverse/scrapers/zenodo.py | 16 ++++++++++++---- 2 files changed, 23 insertions(+), 7 deletions(-) diff --git a/src/mdverse/scrapers/toolbox.py b/src/mdverse/scrapers/toolbox.py index e0b9deb..04ff12b 100644 --- a/src/mdverse/scrapers/toolbox.py +++ b/src/mdverse/scrapers/toolbox.py @@ -29,6 +29,7 @@ def make_http_get_request_with_retries( url: str, params: dict | None = None, + headers: dict | None = None, timeout: int = 10, delay_before_request: int = 1, max_attempts: int = 3, @@ -42,6 +43,8 @@ def make_http_get_request_with_retries( The URL to send the GET request to. params : dict | None Optional dictionary of query parameters to include in the request. + headers : dict | None + Optional dictionary of HTTP headers to include in the request. timeout : int Timeout for the HTTP request in seconds. max_attempts : int @@ -61,12 +64,17 @@ def make_http_get_request_with_retries( indicating the request is accepted but not ready yet. This error is caught and retried. """ - headers = { + default_headers = { "User-Agent": ( - "Mozilla/5.0 (Windows NT 10.0; Win64; x64) AppleWebKit/537.36 " - "(KHTML, like Gecko) Chrome/111.0.0.0 Safari/537.36" + "Mozilla/5.0 (X11; Linux x86_64) AppleWebKit/537.36 " + "(KHTML, like Gecko) Chrome/150.0.0.0 Safari/537.36" ), } + if headers is not None: + default_headers.update(headers) + headers = default_headers + else: + headers = default_headers logger.info("Making HTTP GET request to:") logger.info(url) for attempt in range(1, max_attempts + 1): diff --git a/src/mdverse/scrapers/zenodo.py b/src/mdverse/scrapers/zenodo.py index a9591cd..3a03a5e 100644 --- a/src/mdverse/scrapers/zenodo.py +++ b/src/mdverse/scrapers/zenodo.py @@ -14,6 +14,7 @@ from mdverse.core.logger import create_logger from mdverse.models.enums import DatasetSourceName from mdverse.models.file import FileMetadata +from mdverse.models.person import Person from mdverse.models.scraper import ScraperContext from mdverse.models.utils import ( export_list_of_models_to_parquet, @@ -223,7 +224,10 @@ def is_zenodo_connection_working( logger.info("Trying connection to Zenodo...") response = make_http_get_request_with_retries( url="https://zenodo.org/api/deposit/depositions", - params={"access_token": token}, + headers={ + "Content-Type": "application/json", + "Authorization": f"Bearer {token}", + }, timeout=10, max_attempts=2, logger=logger, @@ -327,10 +331,14 @@ def extract_metadata_from_json( "date_created": hit.get("created", None), "date_last_updated": hit.get("modified", None), "title": clean_text(hit.get("metadata", {}).get("title", "")), - "author_names": [ - author.get("name") + "authors": [ + Person( + full_name=author.get("name"), + affiliation=author.get("affiliation"), + orcid=author.get("orcid"), + ) for author in hit.get("metadata", {}).get("creators", []) - if author.get("name", None) + if author.get("name") ], "description": strip_html(hit.get("metadata", {}).get("description", "")), "keywords": [ From b2db96b3dd9e3e27d5148ff2281718179586ae6d Mon Sep 17 00:00:00 2001 From: essmaw Date: Wed, 29 Jul 2026 01:43:21 +0200 Subject: [PATCH 13/13] chore: Update GPCRmd scraper to the new data model --- src/mdverse/scrapers/gpcrmd.py | 347 +++++++++++++++++---------------- 1 file changed, 178 insertions(+), 169 deletions(-) diff --git a/src/mdverse/scrapers/gpcrmd.py b/src/mdverse/scrapers/gpcrmd.py index eea8b55..aae9182 100644 --- a/src/mdverse/scrapers/gpcrmd.py +++ b/src/mdverse/scrapers/gpcrmd.py @@ -5,6 +5,7 @@ """ import json +import re import sys from pathlib import Path from typing import Any @@ -16,8 +17,15 @@ from mdverse.core.logger import create_logger from mdverse.models.enums import DatasetSourceName +from mdverse.models.person import Person from mdverse.models.scraper import ScraperContext -from mdverse.models.simulation import ForceFieldModel, Molecule, Software +from mdverse.models.simulation import ( + ExternalIdentifier, + ForceFieldModel, + Molecule, + SimulationMetadata, + Software, +) from mdverse.models.utils import ( export_list_of_models_to_parquet, normalize_datasets_metadata, @@ -45,24 +53,12 @@ def scrape_all_datasets( """ Scrape Molecular Dynamics-related datasets from the GPCRmd API. - Parameters - ---------- - client : httpx.Client - The HTTPX client to use for making requests. - url : str - The URL of the API request. - logger: "loguru.Logger" - Logger for logging messages. - scraper: ScraperContext - Pydantic model describing the context of a scraper - Returns ------- list[dict]: A list of GPCRmd entries. """ logger.info("Scraping molecular dynamics datasets from GPCRmd.") - logger.info("Requesting all datasets in a single fetch...") all_datasets = [] response = make_http_request_with_retries( client, @@ -83,13 +79,20 @@ def scrape_all_datasets( logger.error("Cannot find datasets.") logger.critical("Aborting.") sys.exit(1) + if not all_datasets: + logger.critical("No datasets found in GPCRmd.") + logger.critical("Aborting.") + sys.exit(1) + else: + # Log the first dataset raw metadata. + logger.debug("First dataset raw metadata:") + logger.debug(all_datasets[0]) + logger.success(f"Scraped {len(all_datasets)} datasets in GPCRmd.") if scraper and scraper.is_in_debug_mode and len(all_datasets) >= 10: logger.warning("Debug mode is ON: stopping after 10 datasets.") # Return only the first 10 datasets for testing purposes. return all_datasets[:10] - - logger.success(f"Scraped {len(all_datasets)} datasets in GPCRmd.") return all_datasets @@ -98,27 +101,18 @@ def fetch_all_datasets_html_pages( ) -> list[list[str] | None]: """Fetch all datasets HTML pages. - Parameters - ---------- - client : httpx.Client - The HTTPX client to use for making requests. - datasets : List[Dict[str, Any]] - List of raw GPCRmd datasets metadata. - logger: "loguru.Logger" - Logger for logging messages. - Returns ------- list[list[str] | None] The HTML content of datasets pages. """ - logger.info("Fetching HTML content for all datasets from the GPCRmd repository") + logger.info("Fetching HTML content for all datasets.") datasets_html_pages = [] for dataset_counter, dataset in enumerate(datasets, start=1): # Get the URL of the current dataset dataset_id = str(dataset.get("dyn_id")) - logger.info(f"Scraping dataset {dataset_id}:") + logger.info(f"Scraping dataset ID `{dataset_id}`.") url = dataset.get("url") page_content = None # If the dataset has a URL, attempt to fetch its HTML content @@ -134,7 +128,6 @@ def fetch_all_datasets_html_pages( if response: # Store the HTML text html_content = response.text - logger.success(f"Dataset {dataset_id} fetched successfully") logger.debug(f"HTML length: {len(html_content)} characters") # Extract HTML page content. soup = BeautifulSoup(html_content, "html.parser") @@ -150,11 +143,13 @@ def fetch_all_datasets_html_pages( page_content.append(stripped_line) page_content.extend(link_targets) else: - logger.warning(f"Failed to fetch HTML page for dataset {dataset_id}") + logger.warning( + f"Failed to fetch HTML page for dataset ID `{dataset_id}`." + ) datasets_html_pages.append(page_content) - logger.info( + logger.success( f"Scraped {dataset_counter:,}/{len(datasets):,} " - f"({dataset_counter / len(datasets):.0%}) datasets" + f"datasets ({dataset_counter / len(datasets):.0%})." ) return datasets_html_pages @@ -167,11 +162,6 @@ def _extract_molecules_from_lines(lines: list[str]) -> list[Molecule] | None: subsequent lines expected to follow the format "Name: count". Parsing stops as soon as the format no longer matches this pattern. - Parameters - ---------- - lines : list[str] - Text lines extracted from the HTML content. - Returns ------- list[Molecule] | None @@ -183,16 +173,13 @@ def _extract_molecules_from_lines(lines: list[str]) -> list[Molecule] | None: for line in lines: clean_line = line.strip() - # Skip empty lines if not clean_line: continue - # Start capturing after the "Number of molecules" header if "Number of molecules" in clean_line: capture = True continue - if capture: # Stop when the expected "Name: number" pattern is no longer found. if ":" not in clean_line or "Total" in clean_line: @@ -216,30 +203,18 @@ def retrieve_metadata_from_html_dataset_page( field_name: str | None, dataset_id: str, logger: "loguru.Logger" = loguru.logger, -) -> list[str] | list[Molecule] | None: +) -> list[str] | list[Molecule]: """ Retrieve a specific metadata field from a webpage. - Parameters - ---------- - html_content : list[str] | None - The HTML content of the page. - field_name : str | None - The name of the metadata field to extract (case-sensitive). - Must appear in the HTML content in the exact format "Field_name:". - dataset_id: str - The unique identifier of the dataset in GPCRmd. - logger: "loguru.Logger" - Logger for logging messages. - Returns ------- - list[str] | list[Molecule] | None - The value of the metadata field in a list if found, otherwise None. + list[str] | list[Molecule] + The value of the metadata field in a list if found, otherwise an empty list. """ if not html_content or not field_name: - return None + return [] try: # Special case for molecules and their number of atoms if field_name == "Number of molecules": @@ -269,7 +244,7 @@ def retrieve_metadata_from_html_dataset_page( f"Error parsing field '{field_name}' for dataset {dataset_id}: {exc}" ) - return None + return [] def scrape_files_metadata_for_one_dataset( @@ -281,26 +256,11 @@ def scrape_files_metadata_for_one_dataset( """ Scrape files metadata for a given dataset. - Parameters - ---------- - client : httpx.Client - The HTTPX client to use for making requests. - html_content: list[str] | None - Html content of the dataset web page. - core_metadata : dict[str, Any] - Dictionary of dataset core metadata. - logger: "loguru.Logger" - Logger for logging messages. - Returns ------- list[dict] List of files metadata dictionaries. """ - logger.info( - "Scraping files metadata for dataset: " - f"{core_metadata['dataset_id_in_repository']}" - ) files_metadata = [] # Extract metadata from dataset url page if available. if not html_content: @@ -308,15 +268,11 @@ def scrape_files_metadata_for_one_dataset( return files_metadata # Find all tags with href containing the files path. - # Example of files found for dataset 2316: - # Dataset URL: https://www.gpcrmd.org/dynadb/dynamics/id/2316/ - # /dynadb/files/Dynamics/dyn2667/tmp_dyn_0_2667.pdb - # /dynadb/files/Dynamics/dyn2667/25399_dyn_2316.psf - # /dynadb/files/Dynamics/dyn2667/25400_trj_2316.dcd - # /dynadb/files/Dynamics/dyn2667/25401_trj_2316.dcd - # /dynadb/files/Dynamics/dyn2667/25402_trj_2316.dcd - # /dynadb/files/Dynamics/dyn2667/25403_prm_2316.prmtop - # /dynadb/files/Dynamics/dyn2667/25404_prt_2316.tgz + # Example of files found for dataset ID `17``: + # Dataset URL: https://www.gpcrmd.org/dynadb/dynamics/id/7/ + # /dynadb/files/Dynamics/10166_trj_7.dcd + # /dynadb/files/Dynamics/10167_dyn_7.psf + # /dynadb/files/Dynamics/10168_dyn_7.pdb for line in html_content: if "/dynadb/files/Dynamics/" not in line: continue @@ -331,11 +287,64 @@ def scrape_files_metadata_for_one_dataset( client, metadata["file_url_in_repository"], logger=logger ) files_metadata.append(metadata) - - logger.info(f"Total files found: {len(files_metadata):,}") + logger.info(f"Total files found: {len(files_metadata)}.") return files_metadata +def _parse_authors(raw_authors: str | None) -> list[Person]: + """Parse raw author string into a list of Person models. + + Returns + ------- + list[Person] + A list of Person objects representing the authors. + """ + if not raw_authors or not raw_authors.strip(): + return [] + raw_str = raw_authors.strip() + + # Handle comma case: left = authors, right = affiliation + if "," in raw_str: + names_part, _, aff_part = raw_str.partition(",") + affiliation = aff_part.strip() or None + words = names_part.strip().split() + n_words = len(words) + # Multiple authors case: >= 4 words and even count (pairs of first/last names) + if n_words >= 4 and n_words % 2 == 0: + return [ + Person( + first_name=words[i], + last_name=words[i + 1], + full_name=f"{words[i]} {words[i + 1]}", + affiliation=affiliation, + ) + for i in range(0, n_words, 2) + ] + # Single author case + elif words: + first = words[0] if n_words > 1 else None + last = " ".join(words[1:]) if n_words > 1 else words[0] + return [ + Person( + first_name=first, + last_name=last, + full_name=names_part.strip(), + affiliation=affiliation, + ) + ] + + # No comma: handle parenthesized affiliation exception (e.g. "Group Name (Univ)") + if match := re.search(r"^(.*?)\s*\((.*?)\)$", raw_str): + return [ + Person( + full_name=match.group(1).strip(), + affiliation=match.group(2).strip() or None, + ) + ] + # No comma, no parentheses: fallback to plain full_name only + return [Person(full_name=raw_str)] + + def extract_datasets_and_files_metadata( client: httpx.Client, datasets: list[dict[str, Any]], @@ -345,17 +354,6 @@ def extract_datasets_and_files_metadata( """ Extract relevant metadata from raw GPCRmd datasets metadata. - Parameters - ---------- - client : httpx.Client - The HTTPX client to use for making requests. - datasets : list[dict[str, Any]] - List of raw GPCRmd datasets metadata. - datasets_html_content: list[list[str] | None] - List of html content of the dataset web page. - logger: "loguru.Logger" - Logger for logging messages. - Returns ------- list[dict] @@ -365,112 +363,133 @@ def extract_datasets_and_files_metadata( """ datasets_metadata = [] files_metadata = [] - for dataset, html_content in zip(datasets, datasets_html_content, strict=True): dataset_id = str(dataset.get("dyn_id")) - logger.info(f"Extracting metadata for dataset: {dataset_id}") - dataset_source_name = DatasetSourceName.GPCRMD + logger.info(f"Extracting metadata for dataset ID `{dataset_id}`.") dataset_url = dataset.get("url") + # Add core metadata for the dataset. core_metadata = { - "dataset_repository_name": dataset_source_name, + "dataset_repository_name": DatasetSourceName.GPCRMD, "dataset_id_in_repository": dataset_id, "dataset_url_in_repository": dataset_url, } - metadata = { + # Initialize dataset metadata. + dataset_dict = { **core_metadata, "title": dataset.get("modelname"), "date_created": dataset.get("creation_timestamp"), - "total_number_of_atoms": dataset.get("atom_num"), } - # Convert the timestep string (e.g., "4.0 fs") - # to a float representing the number of femtoseconds - timestep = dataset.get("timestep") - if not isinstance(timestep, float) and timestep is not None: - timestep = float(dataset.get("timestep").split()[0]) - metadata["simulation_timesteps_in_fs"] = [timestep] + # Extract other metadata from dataset url page if available. + if html_content is None: + logger.warning(f"Cannot parse HTML metadata for dataset `{dataset_id}`.") + logger.warning(dataset_url) + logger.warning("Skipping this step.") + datasets_metadata.append(dataset_dict) + continue + # Description. + dataset_dict["description"] = retrieve_metadata_from_html_dataset_page( + html_content=html_content, field_name="Description", dataset_id=dataset_id + )[0] + # Reference links. + dataset_dict["external_links"] = retrieve_metadata_from_html_dataset_page( + html_content=html_content, field_name="doi", dataset_id=dataset_id + ) + # Author names. + raw_authors = retrieve_metadata_from_html_dataset_page( + html_content=html_content, field_name="Submitted by", dataset_id=dataset_id + )[0] + dataset_dict["authors"] = _parse_authors(raw_authors) + # Retrieve the files metadata from the html content of the dataset page. + files_metadata_for_this_dataset = scrape_files_metadata_for_one_dataset( + client, html_content, core_metadata, logger=logger + ) + files_metadata.extend(files_metadata_for_this_dataset) + dataset_dict["number_of_files"] = len(files_metadata_for_this_dataset) # Extract simulation metadata from the API if available. # Software names with their versions. - software = None if dataset.get("mysoftware"): software = [ Software( - name=dataset["mysoftware"], - version=dataset.get("software_version"), + name=dataset["mysoftware"], version=dataset.get("software_version") ) ] - metadata["software"] = software # Forcefields and models. forcefields_and_models = [] if dataset.get("forcefield"): - forcefields_and_models = [ + forcefields_and_models.append( ForceFieldModel( name=dataset["forcefield"], version=dataset.get("forcefield_version"), ) - ] - metadata["forcefields_models"] = forcefields_and_models - - # Extract other metadata from dataset url page if available. - if html_content is None: - logger.warning( - "Cannot parse additional metadata from HTML page for dataset:" - f" {dataset_id}" ) - logger.warning(dataset_url) - logger.warning("Skipping this step.") - datasets_metadata.append(metadata) - continue # Get solvent model from the HTML content of the dataset page. solvent_model = retrieve_metadata_from_html_dataset_page( html_content=html_content, field_name="Solvent type", dataset_id=dataset_id ) if solvent_model: - metadata["forcefields_models"].append( + forcefields_and_models.append( ForceFieldModel(name=solvent_model[0], version=None) ) - # Molecule names with their number of molecules. - metadata["molecules"] = retrieve_metadata_from_html_dataset_page( - html_content=html_content, - field_name="Number of molecules", - dataset_id=dataset_id, - ) - # Author names. - metadata["author_names"] = retrieve_metadata_from_html_dataset_page( - html_content=html_content, field_name="Submitted by", dataset_id=dataset_id - ) - # Description. - description = retrieve_metadata_from_html_dataset_page( - html_content=html_content, field_name="Description", dataset_id=dataset_id + # Molecules. + # Get Uniprot ID and PDB ID from the API metadata. + db_links = [] + uniprot_id = dataset.get("uniprot") + if uniprot_id: + db_links.append( + ExternalIdentifier( + database_name="uniprot", + identifier=uniprot_id, + url=f"https://www.uniprot.org/uniprotkb/{uniprot_id}/entry", + ) + ) + pdb_id = dataset.get("pdb_namechain") + if pdb_id: + db_links.append( + ExternalIdentifier( + database_name="pdb", + identifier=pdb_id, + url=f"https://www.rcsb.org/structure/{pdb_id}", + ) + ) + molecules = [ + Molecule( + name=dataset.get("protname"), + organism=dataset.get("species"), + external_identifiers=db_links, + ) + ] + # Add other molecules scraped from HTML. + # Like membrane lipids, ions, water, etc. + html_mols = retrieve_metadata_from_html_dataset_page( + html_content, "Number of molecules", dataset_id ) - metadata["description"] = description[0] if description else None + if html_mols: + molecules.extend(html_mols) # Simulation time. - metadata["simulation_times"] = retrieve_metadata_from_html_dataset_page( + simulation_times = retrieve_metadata_from_html_dataset_page( html_content=html_content, field_name="Accumulated simulation time", dataset_id=dataset_id, ) - # Reference links. - metadata["external_links"] = retrieve_metadata_from_html_dataset_page( - html_content=html_content, field_name="doi", dataset_id=dataset_id - ) - # Retrieve the files metadata from the html content of the dataset page. - files_metadata_for_this_dataset = scrape_files_metadata_for_one_dataset( - client, html_content, core_metadata, logger=logger - ) - files_metadata.extend(files_metadata_for_this_dataset) - # Number of files. - if files_metadata_for_this_dataset: - metadata["number_of_files"] = len(files_metadata_for_this_dataset) + # Convert the timestep string (e.g., "4.0 fs") + # to a float representing the number of femtoseconds + timestep = dataset.get("timestep") + if not isinstance(timestep, float) and timestep is not None: + timestep = float(dataset.get("timestep").split()[0]) # Adding full metadata for the dataset. - datasets_metadata.append(metadata) - logger.info( + dataset_dict["simulation"] = SimulationMetadata( + total_number_of_atoms=dataset.get("atom_num"), + simulation_timesteps_in_fs=[timestep], + software=software, + forcefields_models=forcefields_and_models, + molecules=molecules, + simulation_times=simulation_times, + ) + datasets_metadata.append(dataset_dict) + logger.success( f"Scraped metadata for {len(datasets_metadata):,}/{len(datasets):,} " - f"({len(datasets_metadata) / len(datasets):.0%}) datasets " - f"({len(files_metadata):,} files)" + f"datasets ({len(datasets_metadata) / len(datasets):.0%})." ) - - logger.info(f"Extracted metadata for {len(datasets_metadata)} datasets.") - logger.info(f"Extracted metadata for {len(files_metadata)} files.") return datasets_metadata, files_metadata @@ -501,16 +520,14 @@ def main(output_dir_path: Path, *, is_in_debug_mode: bool = False) -> None: is_in_debug_mode=is_in_debug_mode, ) # Create logger. - level = "INFO" - if scraper.is_in_debug_mode: - level = "DEBUG" + level = "DEBUG" if scraper.is_in_debug_mode else "INFO" logger = create_logger(logpath=scraper.log_file_path, level=level) # Print scraper configuration. logger.debug(scraper.model_dump_json(indent=4, exclude={"token"})) logger.info("Starting GPCRmd scraping...") - # Create HTTPX client + # Create HTTPX client. client = create_httpx_client() - # Check connection to GPCRmd API + # Check connection to GPCRmd API. if is_connection_to_server_working( client, f"{BASE_GPCRMD_URL}/pdbs/", logger=logger ): @@ -519,7 +536,6 @@ def main(output_dir_path: Path, *, is_in_debug_mode: bool = False) -> None: logger.critical("Connection to GPCRmd API failed.") logger.critical("Aborting.") sys.exit(1) - # Scrape GPCRmd datasets metadata. datasets_raw_metadata = scrape_all_datasets( client=client, @@ -527,13 +543,6 @@ def main(output_dir_path: Path, *, is_in_debug_mode: bool = False) -> None: scraper=scraper, logger=logger, ) - if not datasets_raw_metadata: - logger.critical("No datasets found in GPCRmd.") - logger.critical("Aborting.") - sys.exit(1) - # Send the first dataset raw metadata to the debug log. - logger.debug("First dataset raw metadata:") - logger.debug(datasets_raw_metadata[0]) # Fetch the dataset HTML page for all datasets datasets_html_content = fetch_all_datasets_html_pages( client, datasets_raw_metadata, logger=logger

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