MODULE 06 · Shared foundation

Datasets & models library

Start with a useful public catalogue, then make small, well-documented datasets and learning recipes reproducible. Maintain source provenance and licences separately from the code that downloads or transforms them.

THE FIRST USEFUL PRODUCT

Start with a bounded problem.

Who it is for
Students, independent developers, researchers and teams building their first biomedical model.
First product
A resource catalogue that explains what to learn or train, how to obtain the material, and what can be reused or forked.
Next decision
Every listed resource has a source link, use case and explicit acquisition and licence notes.
Product boundary

A publicly accessible resource is not automatically unrestricted training material. Catalogue entries link upstream; no complete database mirror or OpenPharma-trained model is claimed.

PUBLIC LEARNING & TRAINING RESOURCES

Start with what is already open.

Authoritative datasets, software and model weights for learning and research. This catalogue links upstream materials; availability here does not mean OpenPharma has mirrored or validated them.

Reset
Dataset · Molecules & assays

PubChem

Upstream resource

Learn chemical identifiers and molecular properties; assemble a documented subset for feature engineering.

Learn or train
Retrieve a small set of CIDs, compare properties and build a provenance-aware CSV.
Get the material
Use PUG-REST for small queries or the official bulk-download service for larger selections.
Reuse terms
Source-specific terms; inspect contributor licences. Read source terms ↗
Fork or snapshot?
Download a selected snapshot after checking source terms. PubChem itself is not a GitHub repository.
Make it repeatable
Record CIDs, queried fields, retrieval time, responses and checksums.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Dataset · Bioactivity

ChEMBL

Upstream resource

Learn assay-aware data cleaning and molecular-property or activity prediction.

Learn or train
Compare measurements for one assay type; preserve units, qualifiers and assay context.
Get the material
Download a named release or use the ChEMBL web services for a bounded query.
Reuse terms
CC BY-SA 3.0. Read source terms ↗
Fork or snapshot?
A versioned data subset can be maintained with attribution and applicable share-alike obligations.
Make it repeatable
Pin the release, query, selected identifiers and transformations.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Dataset · Targets & disease

Open Targets Platform

Upstream resource

Learn evidence integration and transparent drug-target-disease prioritisation.

Learn or train
Build a small disease-target evidence table and inspect which evidence supports each association.
Get the material
Use the documented API for exploration and release downloads for reproducible batch work.
Reuse terms
CC0 platform data; Apache 2.0 platform code. Read source terms ↗
Fork or snapshot?
Platform data can be snapshotted. Keep original-source provenance; check separate upstream assets individually.
Make it repeatable
Pin the platform release and selected datasets, then record identifiers and file hashes.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Dataset · Proteins

UniProt

Upstream resource

Learn protein identifiers, sequence annotations and protein-feature preparation.

Learn or train
Compare reviewed sequence records and learn how identifiers map to external databases.
Get the material
Use the website export or documented REST API to select a bounded protein set.
Reuse terms
CC BY 4.0 for copyrightable database content. Read source terms ↗
Fork or snapshot?
Preserve attribution and version metadata when redistributing a selected dataset.
Make it repeatable
Record release, accessions, sequence versions, retrieval date and file hashes.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Dataset · Structures

RCSB PDB / wwPDB

Upstream resource

Learn structural data formats, structure quality and protein-ligand representation.

Learn or train
Inspect an experimentally determined structure and its quality metadata before modelling.
Get the material
Download selected archive entries or use RCSB search and data APIs.
Reuse terms
CC0 archive data; external integrated resources may differ. Read source terms ↗
Fork or snapshot?
Archive entries can be snapshotted; retain citations and check external-resource terms separately.
Make it repeatable
Record PDB identifiers, revision dates, file hashes and any external-resource dependencies.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Dataset · Clinical evidence

ClinicalTrials.gov

Upstream resource

Learn trial-registry data structures and build evidence maps from study metadata.

Learn or train
Map study status, eligibility and outcome definitions for one research question.
Get the material
Use the official API or site exports. Registry records are not individual participant datasets.
Reuse terms
ClinicalTrials.gov terms and conditions apply. Read source terms ↗
Fork or snapshot?
Review the stated terms before redistributing records; preserve source dates and avoid implied endorsement.
Make it repeatable
Record NCT identifiers, last update dates, query and retrieval timestamp.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Dataset · Chemical ontology

ChEBI

Upstream resource

Learn chemical entity classification and ontology-based data integration.

Learn or train
Join chemical identifiers to ontology classes and inspect ambiguous mappings.
Get the material
Download ontology or structure files from the official ChEBI downloads page.
Reuse terms
CC BY 4.0. Read source terms ↗
Fork or snapshot?
Keep attribution and the selected version with any redistributed subset.
Make it repeatable
Record release, file checksums, selected identifiers and mapping rules.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Software · Cheminformatics

RDKit

Code fork available

Learn molecular parsing, fingerprints and descriptor generation. This is a toolkit, not a pretrained model.

Learn or train
Turn a small lawful SMILES dataset into descriptors and compare representations.
Get the material
Install a pinned release or clone the upstream repository and follow its build instructions.
Reuse terms
BSD 3-Clause. Read source terms ↗
Fork or snapshot?
Fork the software while retaining copyright and licence notices; data rights remain separate.
Make it repeatable
Pin the release or commit, environment, input records and descriptor configuration.

Source checked 25 September 2026. Unmodified upstream code fork; no OpenPharma training or dataset validation completed.

Software · Machine learning

DeepChem

Code fork available

Learn model training and benchmark workflows. Dataset and checkpoint terms remain separate from the software licence.

Learn or train
Run a simple molecular-property baseline and compare random and scaffold splits.
Get the material
Use the documented tutorials with a pinned DeepChem version and environment.
Reuse terms
MIT software; check individual datasets and weights. Read source terms ↗
Fork or snapshot?
Forkable software. Retain notices and independently review each downloaded learning asset.
Make it repeatable
Pin the commit, dataset release, split, seeds, dependency lock and model settings.

Source checked 25 September 2026. Unmodified upstream code fork; no OpenPharma training or dataset validation completed.

Model · Protein representation

ESM-2 · 8M checkpoint

Upstream resource

Learn protein embeddings and masked-residue prediction using an existing pretrained checkpoint.

Learn or train
Compare embeddings for a small public protein set; document sequence limits and preprocessing.
Get the material
Read the model card and obtain weights from the official model repository.
Reuse terms
MIT as stated on the model card. Read source terms ↗
Fork or snapshot?
Version the checkpoint manifest and retain its terms. Code forks do not automatically include model weights.
Make it repeatable
Pin the model revision and weights checksum alongside tokenizer and library versions.

Source checked 25 September 2026. No local data mirror or completed OpenPharma model is claimed.

Fork code. Version data. Keep the provenance.

A code fork preserves software history. For large databases, publish a selection manifest and reproducible download recipe instead of putting a whole database into Git. Before sharing a snapshot, review the specific data terms and retain attribution, identifiers, release dates and checksums.

For models, track code, training data and checkpoint permissions separately. A code licence does not automatically license every dataset or weight file used by it.

Three starting learning paths

  1. Molecular features: select a small PubChem set, use RDKit to calculate descriptors, and record every input and transformation.
  2. A prediction baseline: choose one ChEMBL assay task, use a simple DeepChem baseline, and compare appropriate held-out splits.
  3. Target evidence: connect UniProt identifiers with Open Targets evidence and inspect the provenance of each association.

These are proposed exercises, not tested OpenPharma tutorials. Training and hosted execution are planned for later phases.

PRODUCT 0 → 1.0

The Phase 0–5 strategy.

Each phase has a concrete deliverable and an acceptance gate. These are proposed development plans, not completed scientific or product validations.

PHASE 0 / 0% MILESTONECurrent planning

Publish the starting catalogue

Make existing materials easier to discover and evaluate.

Work to do

  • List authoritative datasets, toolkits and model checkpoints.
  • Explain useful learning tasks, access methods and reuse terms.
  • Distinguish an upstream resource from a locally mirrored or tested asset.

Acceptance gate

Every listed resource has a source link, use case and explicit acquisition and licence notes.

Publish: Public resource catalogue; product progress remains 0% until the scope is accepted.

PHASE 1 / 20% MILESTONEPlanned

Create reproducible manifests

Make selections repeatable without copying entire databases into Git.

Work to do

  • Record upstream release or commit, retrieval date and identifiers.
  • Define checksum, transformation and attribution fields.
  • Choose a small permitted subset for the first lesson.

Acceptance gate

A second person can identify the exact intended inputs and their permitted reuse.

Publish: Manifest schema and a reviewed starter selection.

PHASE 2 / 40% MILESTONEPlanned

Publish the first learning recipe

Let a learner complete one realistic task from a clean setup.

Work to do

  • Write an acquisition script with limits, retries and clear errors.
  • Provide an environment lock and a notebook with expected outputs.
  • Use a public reference task such as molecular featurisation.

Acceptance gate

A clean-machine rerun produces matching data checksums and expected outputs.

Publish: Versioned lesson, script and reproducibility record.

PHASE 3 / 60% MILESTONEPlanned

Evaluate datasets and models

Show quality and limitations before people invest in training.

Work to do

  • Add dataset cards for missingness, label quality and leakage risks.
  • Add model cards distinguishing checkpoints from training code.
  • Run benchmarks with fixed splits and publish compute requirements.

Acceptance gate

Independent reruns meet declared tolerances and all required cards are complete.

Publish: Reviewed dataset/model cards and benchmark bundles.

PHASE 4 / 80% MILESTONEPlanned

Pilot community replication

Learn where setup and documentation fail for other people.

Work to do

  • Invite a small learner and researcher cohort to follow the recipes.
  • Record successful and failed replications with environment details.
  • Triage issues and make fixes visible in the changelog.

Acceptance gate

The predefined replication target is met across documented environments.

Publish: Community replication report and improved lessons.

PHASE 5 / 100% MILESTONEPlanned

Release the shared workspace

Maintain a dependable catalogue and recipe collection.

Work to do

  • Publish stable manifests, version history and update ownership.
  • Support resource search, exports and documented contribution review.
  • Offer managed execution only after cost, security and data-rights review.

Acceptance gate

Supported recipes pass repeatability checks and release maintenance is funded and assigned.

Publish: Product 1.0 resource and replication workspace.

Progress stays at 0% until the starting scope is accepted and subsequent milestone evidence is published. Phase 1–5 targets are 20%, 40%, 60%, 80% and 100%. These percentages track development, not treatment effectiveness.

WHAT THIS DEPENDS ON

Build with the right foundations.

  • Upstream maintainers: authoritative documentation, releases and reuse terms.
  • A reproducibility reviewer: run examples independently on a clean machine.
  • Discovery and repurposing modules: define the first practical learning tasks.

Partner roles above are requirements. No partner participation or endorsement is claimed.

FUTURE INTERACTIVE PRODUCT

Dataset & model workspace

The public resource catalogue is available now. Managed downloads, hosted training and experiment execution remain planned.

  1. Search resources by task and material type.
  2. Review reuse terms and acquisition instructions.
  3. Select a pinned recipe and reproduce it locally.
  4. Compare checksums, environment and benchmark results.
View the portal specification
PUBLIC CHANGELOG

What changed. What is still planned.

Datasets & models library

OpenPharma RDKit fork created

Created a public code fork of rdkit/rdkit with the upstream BSD 3-Clause licence retained. This establishes a software starting point; no dataset mirror, benchmark result or completed product milestone is claimed.

View the published artifact ↗

Datasets & models library

OpenPharma DeepChem fork created

Created a public code fork of deepchem/deepchem with its upstream MIT licence retained. No OpenPharma model training, dataset mirroring or benchmark validation has been completed.

View the published artifact ↗

Datasets & models library

Public learning and training resources catalogued

Added ten upstream datasets, software projects and a model checkpoint with access instructions and reuse notes. These are learning and research resources, not a locally validated training collection or a complete database mirror.

Datasets & models library

Phase 0–5 strategy and portal plan published

Published the module strategy, concrete phase deliverables, acceptance criteria and future portal workflow. This is a planning update; product completion remains 0%.

Entries are published with site updates. Planned work is labelled separately from completed product milestones.