Parse SMILES strings, plan retrosynthesis routes, evaluate manufacturing processes. One REST API for computational chemistry.
Everything you need for computational chemistry, accessible over HTTP.
Parse any SMILES string into a full molecular graph with atom counts, bond topology, and canonical normalization.
POST /api/v1/molecule/from-smiles
Route planning with purchasable starting materials, yield predictions, and named reaction identification.
POST /api/v1/retrosynthesis/plan
Safety analysis, cost breakdown, reactor sizing, purification steps, and scale-up recommendations.
POST /api/v1/process/evaluate
Optimized 3D atomic positions with hybridization states, formal charges, and bond geometry.
GET /api/v1/molecule/{id}/3d
Formula, molecular weight, functional group detection, atom and bond counts from parsed molecules.
GET /api/v1/molecule/{id}/properties
Instant periodic table data: atomic number, weight, symbol, and element name for any element.
GET /api/v1/elements/{symbol}
Parse a molecule in one request.
# Parse caffeine from SMILES curl -X POST \ "https://www.molbuilder.io/api/v1/molecule/from-smiles" \ -H "X-API-Key: YOUR_KEY" \ -H "Content-Type: application/json" \ -d '{"smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C"}'
{
"id": "mol_a1b2c3",
"name": "caffeine",
"smiles": "CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
"num_atoms": 24,
"num_bonds": 25
}
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