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pytdc skill

by K-Dense-AI·K-Dense-AI/scientific-agent-skills·47k stars·MIT

Use Therapeutics Data Commons through the PyTDC Python package for registry discovery, approved dataset access, task-aware splits, evaluator metrics, benchmark groups, and bounded molecular-oracle workflows.

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Install the pytdc skill

A skill is a folder. Copy it into your agent's skills folder and the agent loads it when the task matches its description.

git clone --depth 1 https://github.com/K-Dense-AI/scientific-agent-skills.git /tmp/scientific-agent-skills
mkdir -p ~/.claude/skills
cp -r /tmp/scientific-agent-skills/skills/pytdc ~/.claude/skills/pytdc
available in every project

In the Claude apps, zip the folder and upload it from the Skills settings. The folder on GitHub

The instructions your agent would load

SKILL.md as published, without the frontmatter. Read it on GitHub

PyTDC (Therapeutics Data Commons)

Use the official PyTDC distribution (import tdc) to discover therapeutic ML tasks, load approved datasets, apply task-appropriate splits, evaluate predictions, and work with curated benchmark groups. Prefer package metadata over copied dataset lists, and plan network/storage effects before constructing any loader.

Verified snapshot

cellxgene-census==1.15.0 excludes Python 3.12, and PyTDC's constrained RDKit release has no CPython 3.13 wheel

  • Research date: 2026-07-23
  • PyPI stable: PyTDC 1.1.15, released 2025-03-31
  • Package/source repository: mims-harvard/TDC
  • Code license: MIT
  • PyPI supplies only a source distribution and declares no Requires-Python
  • The dependency graph makes CPython 3.11 the reproducible target used here:

module; pin the verified compatibility release setuptools 80.9.0.

  • PyTDC imports deprecated pkg_resources at runtime. Setuptools 82 removed that

cross-reference, not as release-version evidence

  • tdc.readthedocs.io still identifies itself as TDC 0.4.1; use it as API

undocumented migration claims as uncertainty and verify against the installed 1.1.15 source/metadata.

  • Upstream publishes no GitHub tags/releases or maintained changelog. Treat

See references/sources.md for dated evidence and known documentation conflicts.

Installation

Use an isolated CPython 3.11 environment and pin the reviewed snapshot:

uv venv --python 3.11 .venv-pytdc
uv pip install --dry-run --python .venv-pytdc/bin/python \
  "setuptools==80.9.0" "PyTDC==1.1.15"
uv pip install --python .venv-pytdc/bin/python \
  "setuptools==80.9.0" "PyTDC==1.1.15"

The tested macOS ARM64 resolution installed 123 packages, including large scientific/ML dependencies, so the environment itself can transfer and occupy hundreds of megabytes before any dataset is downloaded. Review the dry run and available disk first. The direct pins identify the reviewed API snapshot; generate a platform-specific uv.lock in the user's project when every transitive version must also be frozen.

For an ephemeral command:

uv run --python 3.11 \
  --with "setuptools==80.9.0" --with "PyTDC==1.1.15" \
  python scripts/discover_metadata.py --kind tasks

To check for a newer release, inspect the PyPI release history at . Before changing the pin, compare its source distribution, dependencies, official repository, task registries, and smoke tests; do not silently substitute the separate pytdc-nextml package.

Non-negotiable data and network policy

scripts/discover_metadata.py does not instantiate a loader or download data.

  1. Discover first. Reading tdc.metadata or using

expected size, cache directory, split, metric, and reproducibility seed.

  1. Plan second. Record the exact task/dataset, official task page, license,

Some datasets and benchmark-group archives are large; model-backed oracles can fetch checkpoints; remote/docking oracles can transmit molecular structures.

  1. Ask the user before downloading. Loader constructors fetch missing data.

execution and --download is additionally required for MolGen corpora or supported oracle checkpoints.

  1. Execute only after approval. In bundled CLIs, --execute acknowledges

full datasets, sequences, prediction arrays, or molecule corpora.

  1. Keep outputs bounded. Emit counts, schema, and small previews rather than

Cache and cost behavior

The bundled scripts instead default to explicit .pytdc-* directories.

  • Ordinary loaders default to path="./data" and save files beneath that path.

absent. Newer resource classes may use other upstream services.

  • Core downloads use Harvard Dataverse file endpoints when a local filename is

extract the group archive when / is absent.

  • admet_group(path=...) and other benchmark-group constructors download and

bundled oracle CLI changes into a safe runtime directory before approved calls.

  • Download-backed Oracle(...) construction uses ./oracle internally. The

dataset-wide checksum manifest. Use scripts/cache_audit.py and manage disk retention explicitly.

  • PyTDC 1.1.15 does not provide a universal cache quota, eviction policy, or

docking, and external service calls can all incur time or monetary cost.

  • Network transfer, local storage, decompression, parsing, feature generation,

The PyTDC code is MIT. Dataset/task licenses are heterogeneous: official task pages include per-dataset terms ranging from Creative Commons licenses to non-commercial restrictions or “Not Specified.” Verify the exact dataset's page and original source terms before download, redistribution, publication, or commercial use. Cite both TDC and the original dataset.

Start with metadata-only discovery

From this skill directory:

uv run --python 3.11 --with "setuptools==80.9.0" --with "PyTDC==1.1.15" \
  python scripts/discover_metadata.py --kind datasets --task ADME --limit 50

uv run --python 3.11 --with "setuptools==80.9.0" --with "PyTDC==1.1.15" \
  python scripts/discover_metadata.py --kind benchmarks --limit 50

uv run --python 3.11 --with "setuptools==80.9.0" --with "PyTDC==1.1.15" \
  python scripts/discover_metadata.py --kind evaluators --limit 100

The package API is also metadata-only:

from tdc.utils import retrieve_dataset_names, retrieve_benchmark_names

adme_names = retrieve_dataset_names("ADME")
admet_benchmarks = retrieve_benchmark_names("admet_group")

Use exact returned names. PyTDC performs fuzzy matching internally, but explicit matching avoids silently selecting the wrong dataset/oracle.

Dataset workflow

Plan a split without downloading:

uv run --python 3.11 --with "setuptools==80.9.0" --with "PyTDC==1.1.15" \
  python scripts/load_and_split_data.py \
  --task ADME --dataset Caco2_Wang --method scaffold \
  --seed 42 --data-dir .pytdc-data

After the user approves the dataset, license, transfer, and storage:

uv run --python 3.11 --with "setuptools==80.9.0" --with "PyTDC==1.1.15" \
  python scripts/load_and_split_data.py \
  --task ADME --dataset Caco2_Wang --method scaffold \
  --seed 42 --data-dir .pytdc-data --execute

Verified public import patterns include:

from tdc.single_pred import ADME, Tox
from tdc.multi_pred import DDI, DTI
from tdc.generation import MolGen, Reaction, RetroSyn

Constructors perform data access, so do not run them before approval:

data = ADME(name="Caco2_Wang", path=".pytdc-data")
frame = data.get_data(format="df")
split = data.get_split(
    method="scaffold",
    seed=42,
    frac=[0.7, 0.1, 0.2],
)
# split keys are: train, valid, test

Read references/datasets.md before choosing a task or dataset.

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