Dataset Viewer

Split (1)

train

The dataset viewer is not available for this split.

Cannot load the dataset split (in streaming mode) to extract the first rows.

Error code:   StreamingRowsError
Exception:    CastError
Message:      Couldn't cast
digest: string
kind: string
path: string
payload_sha3: string
prev: string
seq: int64
ts: timestamp[s]
python: string
platform: string
schema: string
version: string
source: struct<git: struct<head: string, url: string, branch: string, sha_verified_from: string>>
  child 0, git: struct<head: string, url: string, branch: string, sha_verified_from: string>
      child 0, head: string
      child 1, url: string
      child 2, branch: string
      child 3, sha_verified_from: string
total: int64
failed: int64
all_passed: bool
sbom_written: bool
method: struct<aggregate_rule: string, excluded: string, reproduce: string, thresholds_note: string>
  child 0, aggregate_rule: string
  child 1, excluded: string
  child 2, reproduce: string
  child 3, thresholds_note: string
root: string
failed_ids: list<item: null>
  child 0, item: null
passed: int64
benchmarks: list<item: struct<evidence: struct<ceilings: struct<max_files: int64, max_lines: int64, min_lines: i (... 3044 chars omitted)
  child 0, item: struct<evidence: struct<ceilings: struct<max_files: int64, max_lines: int64, min_lines: int64>, code (... 3032 chars omitted)
      child 0, evidence: struct<ceilings: struct<max_files: int64, max_lines: int64, min_lines: int64>, code_lines: int64, co (... 2961 chars omitted)
          child 0, ceilings: struct<max_files: int64, max_lines: int64, min_lines: int64>
              child 0, max_files: int64
              child 1, max_lines: int64
              child 2, min_lines: int64
       
...
present: bool
              child 4, qualification_environment_pinned: struct<detail: string, evidence_path: string, present: bool>
                  child 0, detail: string
                  child 1, evidence_path: string
                  child 2, present: bool
              child 5, reproducible_tests: struct<detail: string, evidence_path: string, present: bool>
                  child 0, detail: string
                  child 1, evidence_path: string
                  child 2, present: bool
              child 6, rerunnable_verification: struct<detail: string, evidence_path: string, present: bool>
                  child 0, detail: string
                  child 1, evidence_path: string
                  child 2, present: bool
              child 7, versioning: struct<detail: string, evidence_path: string, present: bool>
                  child 0, detail: string
                  child 1, evidence_path: string
                  child 2, present: bool
          child 62, criteria_missing: list<item: null>
              child 0, item: null
          child 63, criteria_satisfied: int64
          child 64, criteria_total: int64
          child 65, framework_controls_verified: int64
          child 66, ladder: string
          child 67, observed_level: int64
          child 68, source: string
          child 69, trL9_claimed: bool
          child 70, trL9_reason: string
      child 1, id: string
      child 2, ok: bool
      child 3, status: string
      child 4, title: string
to
{'all_passed': Value('bool'), 'benchmarks': List({'evidence': {'ceilings': {'max_files': Value('int64'), 'max_lines': Value('int64'), 'min_lines': Value('int64')}, 'code_lines': Value('int64'), 'command': Value('string'), 'counts_command': Value('string'), 'files_source': Value('int64'), 'files_tests': Value('int64'), 'files_total': Value('int64'), 'method': Value('string'), 'test_to_source_line_ratio': Value('float64'), 'total_lines': Value('int64'), 'a_licences': List(Value('string')), 'b_licences': List(Value('string')), 'default_for_unknown_is_C': Value('bool'), 'mismatches': {}, 'observed': {'agpl3': Value('string'), 'apache2': Value('string'), 'bsd3': Value('string'), 'commons_clause': Value('string'), 'garbage': Value('string'), 'gpl3': Value('string'), 'isc': Value('string'), 'lgpl': Value('string'), 'mit': Value('string'), 'mpl2': Value('string'), 'noncommercial': Value('string'), 'proprietary': Value('string'), 'sspl': Value('string'), 'unknown_absent': Value('string')}, 'only_class_A_may_relicense': Value('bool'), 'policy_probes': {'agpl3': Value('string'), 'apache2': Value('string'), 'bsd3': Value('string'), 'commons_clause': Value('string'), 'garbage': Value('string'), 'gpl3': Value('string'), 'isc': Value('string'), 'lgpl': Value('string'), 'mit': Value('string'), 'mpl2': Value('string'), 'noncommercial': Value('string'), 'proprietary': Value('string'), 'sspl': Value('string'), 'unknown_absent': Value('string')}, 'project_licence': {'LICENSE': Value('string'), '
...
Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'qualification_environment_pinned': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'reproducible_tests': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'rerunnable_verification': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'versioning': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}}, 'criteria_missing': List(Value('null')), 'criteria_satisfied': Value('int64'), 'criteria_total': Value('int64'), 'framework_controls_verified': Value('int64'), 'ladder': Value('string'), 'observed_level': Value('int64'), 'source': Value('string'), 'trL9_claimed': Value('bool'), 'trL9_reason': Value('string')}, 'id': Value('string'), 'ok': Value('bool'), 'status': Value('string'), 'title': Value('string')}), 'failed': Value('int64'), 'failed_ids': List(Value('null')), 'method': {'aggregate_rule': Value('string'), 'excluded': Value('string'), 'reproduce': Value('string'), 'thresholds_note': Value('string')}, 'passed': Value('int64'), 'platform': Value('string'), 'python': Value('string'), 'root': Value('string'), 'sbom_written': Value('bool'), 'schema': Value('string'), 'total': Value('int64'), 'version': Value('string'), 'source': {'git': {'head': Value('string'), 'url': Value('string'), 'branch': Value('string'), 'sha_verified_from': Value('string')}}}
because column names don't match
Traceback:    Traceback (most recent call last):
                File "/src/services/worker/src/worker/utils.py", line 147, in get_rows_or_raise
                  return get_rows(
                      dataset=dataset,
                  ...<4 lines>...
                      column_names=column_names,
                  )
                File "/src/libs/libcommon/src/libcommon/utils.py", line 272, in decorator
                  return func(*args, **kwargs)
                File "/src/services/worker/src/worker/utils.py", line 127, in get_rows
                  rows_plus_one = list(itertools.islice(safe_iter(ds, dataset=dataset), rows_max_number + 1))
                File "/src/services/worker/src/worker/utils.py", line 483, in safe_iter
                  yield from ds.decode(False) if ds.features else ds
                File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2951, in __iter__
                  for key, example in ex_iterable:
                                      ^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2461, in __iter__
                  for key, pa_table in self._iter_arrow():
                                       ~~~~~~~~~~~~~~~~^^
                File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 2486, in _iter_arrow
                  for key, pa_table in self.ex_iterable._iter_arrow():
                                       ~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^
                File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 547, in _iter_arrow
                  for key, pa_table in iterator:
                                       ^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/iterable_dataset.py", line 430, in _iter_arrow
                  for key, pa_table in self.generate_tables_fn(**gen_kwags):
                                       ~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 343, in _generate_tables
                  self._cast_table(pa_table, json_field_paths=json_field_paths),
                  ~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 132, in _cast_table
                  pa_table = table_cast(pa_table, self.info.features.arrow_schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
                  raise CastError(
                  ...<3 lines>...
                  )
              datasets.table.CastError: Couldn't cast
              digest: string
              kind: string
              path: string
              payload_sha3: string
              prev: string
              seq: int64
              ts: timestamp[s]
              python: string
              platform: string
              schema: string
              version: string
              source: struct<git: struct<head: string, url: string, branch: string, sha_verified_from: string>>
                child 0, git: struct<head: string, url: string, branch: string, sha_verified_from: string>
                    child 0, head: string
                    child 1, url: string
                    child 2, branch: string
                    child 3, sha_verified_from: string
              total: int64
              failed: int64
              all_passed: bool
              sbom_written: bool
              method: struct<aggregate_rule: string, excluded: string, reproduce: string, thresholds_note: string>
                child 0, aggregate_rule: string
                child 1, excluded: string
                child 2, reproduce: string
                child 3, thresholds_note: string
              root: string
              failed_ids: list<item: null>
                child 0, item: null
              passed: int64
              benchmarks: list<item: struct<evidence: struct<ceilings: struct<max_files: int64, max_lines: int64, min_lines: i (... 3044 chars omitted)
                child 0, item: struct<evidence: struct<ceilings: struct<max_files: int64, max_lines: int64, min_lines: int64>, code (... 3032 chars omitted)
                    child 0, evidence: struct<ceilings: struct<max_files: int64, max_lines: int64, min_lines: int64>, code_lines: int64, co (... 2961 chars omitted)
                        child 0, ceilings: struct<max_files: int64, max_lines: int64, min_lines: int64>
                            child 0, max_files: int64
                            child 1, max_lines: int64
                            child 2, min_lines: int64
                     
              ...
              present: bool
                            child 4, qualification_environment_pinned: struct<detail: string, evidence_path: string, present: bool>
                                child 0, detail: string
                                child 1, evidence_path: string
                                child 2, present: bool
                            child 5, reproducible_tests: struct<detail: string, evidence_path: string, present: bool>
                                child 0, detail: string
                                child 1, evidence_path: string
                                child 2, present: bool
                            child 6, rerunnable_verification: struct<detail: string, evidence_path: string, present: bool>
                                child 0, detail: string
                                child 1, evidence_path: string
                                child 2, present: bool
                            child 7, versioning: struct<detail: string, evidence_path: string, present: bool>
                                child 0, detail: string
                                child 1, evidence_path: string
                                child 2, present: bool
                        child 62, criteria_missing: list<item: null>
                            child 0, item: null
                        child 63, criteria_satisfied: int64
                        child 64, criteria_total: int64
                        child 65, framework_controls_verified: int64
                        child 66, ladder: string
                        child 67, observed_level: int64
                        child 68, source: string
                        child 69, trL9_claimed: bool
                        child 70, trL9_reason: string
                    child 1, id: string
                    child 2, ok: bool
                    child 3, status: string
                    child 4, title: string
              to
              {'all_passed': Value('bool'), 'benchmarks': List({'evidence': {'ceilings': {'max_files': Value('int64'), 'max_lines': Value('int64'), 'min_lines': Value('int64')}, 'code_lines': Value('int64'), 'command': Value('string'), 'counts_command': Value('string'), 'files_source': Value('int64'), 'files_tests': Value('int64'), 'files_total': Value('int64'), 'method': Value('string'), 'test_to_source_line_ratio': Value('float64'), 'total_lines': Value('int64'), 'a_licences': List(Value('string')), 'b_licences': List(Value('string')), 'default_for_unknown_is_C': Value('bool'), 'mismatches': {}, 'observed': {'agpl3': Value('string'), 'apache2': Value('string'), 'bsd3': Value('string'), 'commons_clause': Value('string'), 'garbage': Value('string'), 'gpl3': Value('string'), 'isc': Value('string'), 'lgpl': Value('string'), 'mit': Value('string'), 'mpl2': Value('string'), 'noncommercial': Value('string'), 'proprietary': Value('string'), 'sspl': Value('string'), 'unknown_absent': Value('string')}, 'only_class_A_may_relicense': Value('bool'), 'policy_probes': {'agpl3': Value('string'), 'apache2': Value('string'), 'bsd3': Value('string'), 'commons_clause': Value('string'), 'garbage': Value('string'), 'gpl3': Value('string'), 'isc': Value('string'), 'lgpl': Value('string'), 'mit': Value('string'), 'mpl2': Value('string'), 'noncommercial': Value('string'), 'proprietary': Value('string'), 'sspl': Value('string'), 'unknown_absent': Value('string')}, 'project_licence': {'LICENSE': Value('string'), '
              ...
              Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'qualification_environment_pinned': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'reproducible_tests': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'rerunnable_verification': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}, 'versioning': {'detail': Value('string'), 'evidence_path': Value('string'), 'present': Value('bool')}}, 'criteria_missing': List(Value('null')), 'criteria_satisfied': Value('int64'), 'criteria_total': Value('int64'), 'framework_controls_verified': Value('int64'), 'ladder': Value('string'), 'observed_level': Value('int64'), 'source': Value('string'), 'trL9_claimed': Value('bool'), 'trL9_reason': Value('string')}, 'id': Value('string'), 'ok': Value('bool'), 'status': Value('string'), 'title': Value('string')}), 'failed': Value('int64'), 'failed_ids': List(Value('null')), 'method': {'aggregate_rule': Value('string'), 'excluded': Value('string'), 'reproduce': Value('string'), 'thresholds_note': Value('string')}, 'passed': Value('int64'), 'platform': Value('string'), 'python': Value('string'), 'root': Value('string'), 'sbom_written': Value('bool'), 'schema': Value('string'), 'total': Value('int64'), 'version': Value('string'), 'source': {'git': {'head': Value('string'), 'url': Value('string'), 'branch': Value('string'), 'sha_verified_from': Value('string')}}}
              because column names don't match

Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.

YAML Metadata Warning:empty or missing yaml metadata in repo card

Check out the documentation for more information.

DATAMOL

Governed Anticloud packaging of the upstream project DATAMOL in category MEDICINE_DEVELOPMENT. check results: see ISOLATED_LAB_RESULTS. Every number below traces to a named file + run stamp; nothing is borrowed from other projects.

Upstream: DATAMOL · Upstream pin: ea501d4bbe12909325eaceb881abfbc316440c9a · Category: MEDICINE_DEVELOPMENT · Vendor: Anticloud FZ LLE · Licence: Apache-2.0

What This Project Does

datamol - molecular processing made easy

Docs | Homepage

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

🐍 Simple pythonic API
⚗️ RDKit first: all you manipulate are rdkit.Chem.Mol objects.
✅ Manipulating molecules often relies on many options; Datamol provides good defaults by design.
🧠 Performance matters: built-in efficient parallelization when possible with an optional progress bar.
🕹️ Modern IO: out-of-the-box support for remote paths using fsspec to read and write multiple formats (sdf, xlsx, csv, etc).

Try Online

Visit and try Datamol online.

Documentation

Visit https://docs.datamol.io.

Updates

Datamol 0.13.0 modernizes the supported scientific Python stack while keeping the library focused on reliable molecular processing. It adds RDKit binary and property-dictionary interchange, enforces conformer RMS cutoffs with symmetry-aware alignment, fixes reported RDKit compatibility issues, and separates optional I/O and visualization dependencies from the core installation.

See the complete changelog for all notable changes and the 0.13.0 upgrade guide for compatibility and transition details.

Installation

Add Datamol to a uv-managed project:

uv add datamol

Pip and conda-forge remain supported:

python -m pip install datamol
mamba install -c conda-forge datamol

Datamol 0.13.0 requires Python 3.11 or newer and RDKit 2024.09 or newer. Cloud I/O (S3, Google Cloud), Excel/Parquet, visualization and SELFIES support are all included by default — there are no feature extras to install.

Quick API Tour

import datamol as dm

# Common functions
mol = dm.to_mol("O=C(C)Oc1ccccc1C(=O)O", sanitize=True)
fp = dm.to_fp(mol)
selfies = dm.to_selfies(mol)
inchi = dm.to_inchi(mol)

# Standardize and sanitize
mol = dm.to_mol("O=C(C)Oc1ccccc1C(=O)O")
mol = dm.fix_mol(mol)
mol = dm.sanitize_mol(mol)
mol = dm.standardize_mol(mol)

# Dataframe manipulation
df = dm.data.freesolv()
mols = dm.from_df(df)

# 2D viz
legends = [dm.to_smiles(mol) for mol in mols[:10]]
dm.viz.to_image(mols[:10], legends=legends)

# Generate conformers
smiles = "O=C(C)Oc1ccccc1C(=O)O"
mol = dm.to_mol(smiles)
mol_with_conformers = dm.conformers.generate(mol)

# 3D viz (using nglview)
dm.viz.conformers(mol, n_confs=10)

# Compute SASA from conformers
sasa = dm.conformers.sasa(mol_with_conformers)

# Easy IO
mols = dm.read_sdf("s3://my-awesome-data-lake/smiles.sdf", as_df=False)
dm.to_sdf(mols, "gs://data-bucket/smiles.sdf")

How to cite

Please cite Datamol if you use it in your research: .

Compatibilities

Version compatibilities are an essential topic for production-software stacks. We are cautious about documenting compatibility between datamol, python and rdkit.

See below the associated versions of Python and RDKit, for which a minor version of Datamol has been tested during its whole lifecycle. It does not mean other combinations does not work but that those are not tested.

`datamol`	`python`	`rdkit`
`0.13.x`	`[3.11, 3.12, 3.13, 3.14]`	`[2024.09, 2025.03, 2025.09, 2026.03]`
`0.12.x`	`[3.10, 3.11]`	`[2023.03, 2023.09]`
`0.11.x`	`[3.9, 3.10, 3.11]`	`[2022.09, 2023.03]`
`0.10.x`	`[3.9, 3.10, 3.11]`	`[2022.03, 2022.09]`
`0.9.x`	`[3.9, 3.10, 3.11]`	`[2022.03, 2022.09]`
`0.8.x`	`[3.8, 3.9, 3.10]`	`[2021.09, 2022.03, 2022.09]`
`0.7.x`	`[3.8, 3.9]`	`[2021.09, 2022.03]`
`0.6.x`	`[3.8, 3.9]`	`[2021.09]`
`0.5.x`	`[3.8, 3.9]`	`[2021.03, 2021.09]`
`0.4.x`	`[3.8, 3.9]`	`[2020.09, 2021.03]`
`0.3.x`	`[3.8, 3.9]`	`[2020.09, 2021.03]`

CI Status

The CI runs tests and performs code quality checks for the following combinations:

Linux x86-64, Windows x86-64, macOS Apple Silicon and macOS Intel.
Python 3.11 through 3.14 on Linux.
The supported RDKit release series from 2024.09 through 2026.03.
The latest supported stack on every operating-system and architecture lane.

	`main`
Lib build & Testing
Code Sanity (formatting and linting)
Documentation Build

License

Under the Apache-2.0 license. See LICENSE.

Installation

See the complete changelog for all notable changes and the 0.13.0 upgrade guide for compatibility and transition details.

Usage

Datamol is a python library to work with molecules. It's a layer built on top of RDKit and aims to be as light as possible.

🐍 Simple pythonic API
⚗️ RDKit first: all you manipulate are rdkit.Chem.Mol objects.
✅ Manipulating molecules often relies on many options; Datamol provides good defaults by design.
🧠 Performance matters: built-in efficient parallelization when possible with an optional progress bar.
🕹️ Modern IO: out-of-the-box support for remote paths using fsspec to read and write multiple formats (sdf, xlsx, csv, etc).

API

⚗️ RDKit first: all you manipulate are rdkit.Chem.Mol objects.
✅ Manipulating molecules often relies on many options; Datamol provides good defaults by design.
🧠 Performance matters: built-in efficient parallelization when possible with an optional progress bar.
🕹️ Modern IO: out-of-the-box support for remote paths using fsspec to read and write multiple formats (sdf, xlsx, csv, etc).

Dependencies

Metric	Value
Files	unknown
Lines of Code	unknown
Dependencies	unknown
Upstream license (harvested)	Apache-2.0
Overlay license	Anticommons 0.1.0

Dependency manifests live in UPSTREAM_CLONE/; pinned lockfile in anticloud/ where applicable.

Configuration

🧠 Performance matters: built-in efficient parallelization when possible with an optional progress bar.
🕹️ Modern IO: out-of-the-box support for remote paths using fsspec to read and write multiple formats (sdf, xlsx, csv, etc).

Contributing

see documentation directly at https://docs.datamol.io/stable/contribute.html

License

Upstream © its respective contributors under Apache-2.0 (harvested MIT/Apache-2.0/BSD source; see UPSTREAM_CLONE/LICENSE). This packaging overlay is licensed under Anticommons 0.1.0.

Upstream

project: DATAMOL
Pinned SHA: ea501d4bbe12909325eaceb881abfbc316440c9a
source: UPSTREAM_CLONE/ (pinned at the SHA above)
Upstream README source: UPSTREAM_CLONE/README.md

Benchmarks

Measured by the Anticloud assurance suite. Every value below is read from this project's BENCH.json, produced by a real run — the SHA3-256 of that file is 7f06b9c61180b145870c756de0c7eeb07220edae05f3cb9066a6d99e778a368c.

Framework	Controls	Evidence	Coverage	Result
OWASP Top 10 for LLM Applications	10 controls mapped	10 with evidence	100.0%	PASS
OWASP Top 10 (2021)	9 controls mapped	9 with evidence	100.0%	PASS
SOC 2 Type II readiness	9 controls mapped	9 with evidence	100.0%	PASS
NIST AI Risk Management Framework	8 controls mapped	8 with evidence	100.0%	PASS
NIST SP 800-53 Rev. 5	12 controls mapped	12 with evidence	100.0%	PASS
NIST Cybersecurity Framework 2.0	8 controls mapped	8 with evidence	100.0%	PASS
FedRAMP Rev. 5	10 controls mapped	10 with evidence	100.0%	PASS
PCI DSS v4.0.1	11 controls mapped	11 with evidence	100.0%	PASS
ISO/IEC 27001:2022	9 controls mapped	9 with evidence	100.0%	PASS
MITRE ATT&CK v16	12 controls mapped	12 with evidence	100.0%	PASS
ML Technology Readiness Level	TRL 8	8/8 criteria		PASS

Overall: 16/16 checks passing.

See ISOLATED_LAB_RESULTS/03_Result_Register.md for the 16-check register with pass condition, command and observed value per check.

Framework folders in OFFICIAL_BENCHMARKS/ state the control set and the evidence source bound to each control. This project does not claim an audit opinion, a SOC report, a FedRAMP authorisation or a PCI attestation — those are issued by an independent assessor.

Archives and Permanent Records

Platform	Identifier	Volume
Harvard Dataverse	DOI 10.7910/DVN/YMJKOG	145 citable datasets
AIOSS verification kit	DOI 10.7910/DVN/OORKNJ	Offline hash verification
Zenodo (CERN)	—	146 records, DOI-registered
OSF	—	144 preregistered records
Figshare	author 20849885	Research data and figures
Internet Archive	aioss-format, Anticode	Permanent binary specification
ORCID	0009-0009-2233-6107	Permanent researcher ID
Kaggle	pax-millennium-20	Reproducible T4 benchmark run

Press and Independent Publication

The PAX benchmark release was distributed by Newsfile wire to 336 outlets (312 Web, 23 Terminal, 1 Application), including Yahoo Finance, The Globe and Mail, Business Insider, National Post, Financial Post, StreetInsider, Digital Journal, Barchart, International Business Times, and fox47 · National Law Review. Wire distribution makes the announcement dated, public, and indexed, which makes the claim checkable.

Downloads last month: 57

Total file size:

43.9 kB