Try mfsig.com
Submit a SMILES, get a σ-profile back. This UI calls a self-hosted molforge-backend (see backend/README.md). For production keys, contact your admin.
Generate a .mfsig — preview free, buy to download
Paste a structure, preview every channel free, then buy the signed file at the grade your pipeline needs. Paid jobs run on an on-demand GPU pod — you only pay for compute you keep.
1 · Pick a sample, see a result
Reference σ-profiles for the 100-drug Ground-Truth cohort are already minted. Open any one in the 3D viewer — molecule, σ-surface, audit pack, and σ-profile chart, all in your browser, no setup.
Open the 3D viewer →2 · Convert your own legacy file
Drop a Turbomole / COSMOtherm / Gaussian / NwChem / ORCA / xtb σ-profile file into the converter. Get back a .mfsig.json with a SHA-256 audit trail you can verify forever. Open-source, no API key.
Submit a SMILES via API
Three calls, two optional. Webhook delivery means your worker never has to poll.
curl -X POST https://api.mfsig.com/v1/sigma_profile \
-H "Authorization: Bearer $KEY" \
-d '{
"smiles": "CC(=O)Oc1ccccc1C(=O)O",
"tier": "platinum",
"solvent": "water",
"webhook_url": "https://you.app/cb"
}'Returns job_id + ETA in seconds.
- • Conformer search + pre-optimisation
- • Geometry refinement
- • Quantum single-point on the relaxed structure
- • Analytical molecular surface (Phase 1+2+3)
- • σ-profile + σ-moments + HB-split
- • Ed25519 sign + audit chain
All 6 audit gates checked per drug. Re-run on us if any fails.
{
"mfsig_url":"https://mfsig.com/d/job_8K2.mfsig.json",
"sha256": "e3b0c44298fc1c14...",
"gates": {
"scf_converged": true,
"sigma_sum_positive": true,
"sigma_segments": true,
"geometry_ok": true,
"mfsig_verified": true,
"positions_populated":true
}
}Open the URL in the 3D viewer or download.
The .mfsig.json shape
Every delivery is a single file. Five pillars, one SHA-256 signature.
{
"mfsig_version": "2.0-apex",
"audit_and_trust": {
"molecule_name": "aspirin",
"sha256_checksum": "e3b0c44298fc1c14...",
"timestamp_utc": "2026-05-12T08:52Z",
"uuid": "d42b8a5d-2211-4f51-825b-…",
"reproducibility": { "molforge_version": "0.28.0", ... }
},
"chemistry_and_geometry": {
"smiles": "CC(=O)Oc1ccccc1C(=O)O",
"inchi_key_14": "BSYNRYMUTXBXSQ",
"atomic_numbers": [6, 6, 8, 8, ..., 1],
"positions_aa": [[x1, y1, z1], ..., [xN, yN, zN]], // relaxed geometry
"bonds": [[0,1,1], [1,2,2], ...]
},
"quantum_and_thermodynamics": {
"methodology": { "functional":"B3LYP", "basis":"def2-SVP", "solvent":"water" },
"results": {
"sigma_profile_51": [...], "sigma_profile_101": [...], "sigma_profile_201": [...],
"sigma_moments": { "mean":..., "variance":..., "sigma_donor_mass":..., ... },
"sigma_surface_segments": [ { "position":[...], "sigma":..., "area":..., ... } ],
"atomic_charges_mulliken": [...],
"total_energy_hartree": -648.236...,
"g_polar_hartree": -0.015...,
"geometry_provenance": { "xtb_relax_converged": true, ... },
"compute_provenance": { "scc_wall_s":..., "gpu_backend_used":"gpu", ... }
}
},
"ai_intelligence_layer": { "is_differentiable": true, "cavity_latent_vector_512d": null }
}Every numeric field is needed to reproduce the σ-profile bit-exactly on the same hardware. The sha256_checksum is over the canonical state and validates via verify_integrity().