σ-profiles, the way they should have always been.
Drop in a SMILES, get back a tamper-evident, audit-grade σ-profile. Nice UI. Slick API. Built for FDA submissions, IP filings, and the molecules that have to be right.
Drop a vendor σ-profile file — get a signed .mfsig back
Turbomole, COSMOtherm, ORCA, NwChem, Gaussian, xtb, MolForge CSV, and structure formats (XYZ/SDF/MOL). Auto-detect, browser-only, no upload. The full open CLI handles batch + audit hashes.
The numbers that define a signed σ-profile
Every figure below is recomputed from the signed .mfsig files in the production cohort — nothing asserted, everything reproducible. v0.92.0 (wB97M-V / def2-TZVPP) is the production recipe; v0.91.1 (SVP) is the previous validated baseline — see /factory.
Every .mfsig is generated from quantum mechanics, signed, and reproducible end-to-end. Anatomy of the file: every field, typed and graded. Downstream property predictors built on these photos live on the separate kernels site.
Open a .mfsig in 3D, right now
Every Pro / Platinum / Reference delivery is a signed .mfsig.json file. Drop one in our 3D viewer and rotate the molecule, inspect the σ-shell, verify the SHA-256 — all in your browser.
Six things every σ-profile should ship with
Each one shipped, each one measurable, each one in the contract.
Five-nines fidelity
σ-profile correlation against the reference CPU ground truth: Pearson r = +0.9998 across the 100-drug cohort. Energy fidelity 1.1 × 10⁻⁹ H.
SHIPPEDConformer-aware
Smart ensemble compression for flexible scaffolds. Boltzmann-weighted σ-profile from the conformers that matter — no manual conformer search.
SHIPPEDUniversal converter — free forever
Read Turbomole, COSMOtherm, Gaussian, NwChem, ORCA, xtb, MolForge CSV. Convert your legacy archive into the open .mfsig format. No license, no API key.
SHIPPED.mfsig — the open format
SHA-256 audit trail. 21 CFR Part 11 ALCOA-compatible by construction. Reproducibility metadata + lossless source-data vault.
SHIPPEDIndustrial-scale throughput
100-drug Platinum cohort delivered in under 40 minutes. 389-drug cohorts in 2.5 hours. Same audit trail per drug, every drug.
SHIPPEDAnalytical cavity
Full Connolly Solvent-Excluded Surface — contact, saddle, and reentrant patches all computed analytically. Five of five unit tests at machine ε.
SHIPPEDPlatinum geometry
Reference-grade geometry optimisation. Every cohort entry converged to RMS-grad ≤ 10⁻³ H/Bohr. No RDKit-only shortcuts.
SHIPPEDNice UI, slick API
Drop in a SMILES, get back a signed .mfsig.json in seconds. Web UI, REST API, webhook delivery for cohorts — pay only for the molecules you process.
SHIPPEDAudit-grade σ-profile
Charge conservation at machine ε on every molecule. Hydrogen-bond signal restored across the cohort. 84/84 quality gates PASS on the published 84-molecule reference set.
SHIPPEDThree audit tiers
Standard production · Compatibility (drop-in for legacy pipelines) · Premium pure-physics (R&D partner tier with no calibration on the benchmark). Pick the audit context that matches your downstream.
SHIPPEDGit-for-σ-profile lineage
Every .mfsig carries a SHA-chained derivation history. Upgrade Pro → Platinum, enrich with extra recipes — all in-place, all signed, all auditable. No re-compute, no double pay.
SHIPPEDPick the recipe that matches your audit context
Same audit-grade .mfsig output, three different calibration philosophies — drop-in legacy replacement, COSMO-RS feed, or zero-empirical-training premium R&D.
Production audit-grade σ-profile
Drop-in feed for legacy COSMO-RS pipelines
Pure-physics tier · zero empirical calibration
Every recipe ships the same signed .mfsig schema — switch downstream predictors without touching the σ-profile. Full comparison matrix →
Four trust signals on every file we ship
Every signed .mfsig you receive carries four independent guarantees — cryptographic, legal, regulatory, and validation. The same file opens in your QA pipeline, your patent attorney's office, and your competitor's verifier — and gives the same answer.
Every file carries a cryptographic signature. Verify offline with the open mfsig verify CLI. How →
σ-profile fidelity r = +0.9998 vs CPU reference ground truth. 84/84 quality gates PASS on the published cohort. Verify →
ALCOA-compatible audit trail. Append-only lineage chain. Pass to your QA team as-is. Lineage →
Every kernel + atlas regeneratable from raw experimental data in <2 days, <$50. Recipe SHA-pinned, vendor SHA-validated on every compute.
The σ-profile is the foundation — predictions power off it
Once you have an audit-grade σ-profile, any downstream COSMO-RS-family predictor can consume it: solubility, formulation χ, partitioning, phase diagrams, binding. Those predictive kernels live on the separate kernels site.
One signed .mfsig feeds every downstream model — switch the predictor, keep the foundation. The prediction products (solubility, formulation χ, partitioning, phase diagrams, binding) are a separate site, built on exactly these photos.
Three ways to use it
Web UI for one-offs, REST API for production, webhooks for batch cohorts. Pick whichever fits your workflow.
Web UI — drop in a SMILES
Paste a SMILES, pick a tier, get back a signed .mfsig.json in seconds. No setup.
1. Paste: CC(=O)Oc1ccccc1C(=O)O
2. Pick : ◉ Pro ○ Platinum ○ Reference
3. Run : [ Generate σ-profile ]
Result : aspirin.mfsig.json
SHA-256: e3b0c44298fc1c14...
σ-profile peak: 25.05
cavity area: 246.7 Ų
Pearson r vs ground truth: +0.9998
[ ⤓ Download ] [ Plot ] [ API call ]REST API — production integration
One POST, get a job ID. Poll or webhook on completion. Audit trail per request.
curl -X POST https://api.mfsig.com/v1/sigma_profile \
-H "Authorization: Bearer $MFSIG_API_KEY" \
-d '{
"smiles": "CC(=O)Oc1ccccc1C(=O)O",
"tier": "pro",
"solvent":"water",
"webhook_url": "https://your.app/cb"
}'
# → { "job_id": "job_8K2…", "status": "queued" }Cohort delivery — batch + webhook
Submit a SMILES list, receive .mfsig.tar.gz when done. Same audit per drug.
curl -X POST https://api.mfsig.com/v1/cohort \
-H "Authorization: Bearer $MFSIG_API_KEY" \
-F smiles=@my_drugs.txt \
-F tier=platinum \
-F webhook_url=https://your.app/cb
# → returns { "cohort_id": "co_3Y…",
# "n_molecules": 389,
# "eta_min": 158 }
# → delivers a signed cohort.tar.gz on completionFree converter — legacy migration
Convert your existing Turbomole / COSMOtherm / Gaussian archive into the open .mfsig format.
# Drop your legacy file at https://mfsig.com/converter
# Or use the open CLI — free, no key
mfsig convert legacy_run.cosmo -o out.mfsig.json
mfsig convert /data/legacy/ -o /data/mfsig/ --batch
# All seven vendor formats auto-detected:
# Turbomole · COSMOtherm · Gaussian · NwChem
# ORCA · xtb · MolForge CSVTry it now
Drop a SMILES in the web demo. Get back a signed .mfsig.json in seconds. No setup, no install.
# 1. Sign in at https://mfsig.com
# 2. Drop a SMILES in the web UI, pick a tier, run.
# Or, the same flow from your terminal:
$ curl -X POST https://api.mfsig.com/v1/sigma_profile \
-H "Authorization: Bearer $MFSIG_API_KEY" \
-d '{"smiles":"CC(=O)Oc1ccccc1C(=O)O","tier":"pro"}'
# 3. We deliver a signed .mfsig.json — yours to keep,
# verifiable for life by anyone who has the file.