REST API

Quantum Chemistry

Parse Gaussian / ORCA / Psi4 logs into semantic triples and ML-ready features.

Parse a log#

POST /v1/qm/parse — multipart upload

bash

curl https://api.molhub.io/v1/qm/parse \
  -H "Authorization: Bearer $MOLHUB_API_KEY" \
  -F "file=@aspirin_b3lyp.log" \
  -F "validate_ontology=true"

Retrieve#

GET /v1/qm/calculations/{id}

RDF triples#

GET /v1/qm/calculations/{id}/triples?format=turtle

Returns OntoCompChem-formatted triples as Turtle, JSON-LD, or N-Triples.

Docking API Datasets API