molbuilder-client 0.1.0

Python SDK for the MolBuilder REST API

molbuilder-client

Python SDK for the MolBuilder REST API.

Install

pip install molbuilder-client

Requires Python 3.11+. The only runtime dependency is httpx.

Quickstart

from molbuilder_client import MolBuilder

client = MolBuilder(api_key="mb_...")

# Parse a SMILES string
mol = client.from_smiles("CCO", name="ethanol")
print(mol.id, mol.num_atoms)  # mol_xxxx 9

# Get molecular properties
props = client.get_properties(mol.id)
print(props.formula, props.molecular_weight)  # C2H6O 46.07

# Get 3D coordinates
structure = client.get_3d(mol.id)
for atom in structure.atoms:
    print(atom.symbol, atom.position)

# Look up an element
fe = client.get_element("Fe")
print(fe.name, fe.atomic_weight)  # Iron 55.845

# Retrosynthesis
plan = client.retrosynthesis("c1ccccc1O")  # phenol
print(plan.routes_found, plan.best_route.total_steps)

# Process evaluation
proc = client.process_evaluate("CCO", scale_kg=100.0)
print(proc.cost.total_usd, proc.cost.per_kg_usd)

Async usage

import asyncio
from molbuilder_client import AsyncMolBuilder

async def main():
    async with AsyncMolBuilder(api_key="mb_...") as client:
        mol = await client.from_smiles("CCO")
        props = await client.get_properties(mol.id)
        print(props.formula)

asyncio.run(main())

Error handling

All API errors raise typed exceptions that inherit from MolBuilderError:

from molbuilder_client import MolBuilder, ValidationError, RateLimitError

client = MolBuilder(api_key="mb_...")

try:
    client.from_smiles("not_valid")
except ValidationError as e:
    print(f"Bad SMILES: {e.message}")
except RateLimitError as e:
    print(f"Slow down! Retry after {e.retry_after}s")

HTTP Status	Exception
401	AuthenticationError
403	ForbiddenError
404	NotFoundError
422	ValidationError
429	RateLimitError
500	ServerError
501/503	ServiceUnavailableError

API reference

Auth

Method	Returns	Description
register(email)	APIKeyInfo	Register a new free-tier API key
get_token()	Token	Exchange API key for a JWT

Molecule

Method	Returns	Description
from_smiles(smiles, name="")	MoleculeInfo	Parse SMILES into a molecule
get_properties(mol_id)	MoleculeProperties	Computed molecular properties
get_3d(mol_id)	Molecule3D	3D coordinates and bonds

Elements

Method	Returns	Description
get_element(symbol)	Element	Look up element by symbol

Retrosynthesis

Method	Returns	Description
retrosynthesis(smiles, max_depth=5, beam_width=5)	RetrosynthesisPlan	Plan retrosynthetic routes

Process

Method	Returns	Description
process_evaluate(smiles, scale_kg=1.0, max_depth=5, beam_width=5)	ProcessEvaluation	Full process engineering report

Billing

Method	Returns	Description
create_checkout(plan)	CheckoutSession	Create Stripe checkout session
billing_status()	BillingStatus	Current subscription status

License

MIT