STEP 01
THE REAL CASES
Bring in the work
Compare routes and choose the path the bench can actually defend and run.
→APP DATA · CHEMISTRY
The route that holds up.
Bring in a target structure and constraints. The app ranks candidate routes, flags hazards or weak assumptions, and keeps the chosen route tied to review notes and release status.
ACCEPTED FORMATS
SMILES / SDF / MOL
Start with the files and records the team already uses.
DECISION OWNER
Process chemist
Keep the right specialist or approver on the work that needs judgment.
OUTCOME
Route packet
Hand off one reviewed record instead of scattered notes.
HOW IT WORKS
A detection is not a decision. Sign the one that is.
Bring the real work. Route the borderline case to the specialist who signs for it. Leave with a packet that survives an audit — and the tuned weights you keep.
STEP 02
THE HARD CALL
a bad route creates safety, cost, or schedule pain long after the planning conversation is over.
Upload the target and route options, inspect flagged cases, and export one route packet.
→STEP 03
THE EVIDENCE
Leave with a signed packet
Get one route packet with the decision, evidence, and status attached.
WHY IT EXISTS
The reason a chemistry team buys the app.
Use this when a bad route creates safety, cost, or schedule pain long after the planning conversation is over.
THE PROBLEM
Use this when a bad route creates safety, cost, or schedule pain long after the planning conversation is over.
THE REVIEW MOTION
Target in. Route review with a chemist. Approved path out.
THE OUTCOME
Route options, hazard flags, reviewer notes, and approval history travel together.
WHY TEAMS BUY IT
Bring in a target structure and constraints. The app ranks candidate routes, flags hazards or weak assumptions, and keeps the chosen route tied to review notes and release status.
WHERE IT WORKS
The places this app does the work.
Target in. Route review with a chemist. Approved path out.
AREA · 01
Route comparison
Start with the real target and route options and the rules that matter.
- ↳Bring in SMILES / SDF / MOL without stripping away context.
- ↳Keep project constraints visible from the first step.
- ↳Give the team one clear place to start the review.
AREA · 02
Hazard review
Send the hard calls to the process chemist.
- ↳Surface the cases that need human judgment.
- ↳Keep reviewer notes attached to the decision.
- ↳Make approvals, overrides, and escalations easy to explain later.
AREA · 03
Route release
Hand off a route packet the next team can trust.
- ↳Export lineage, notes, and approval status together.
- ↳Save repeat failures as checks for the next run.
- ↳Deliver one clean packet for the next team or gate.
THE WORKFLOW
The path your team runs.
Route options, hazard flags, reviewer notes, and approval history travel together.
STAGE · 01
01
Bring in the target and route options
Load the work, context, and rules into one record.
- ·Use SMILES / SDF / MOL.
- ·Capture the project rules before review starts.
- ·Keep the original context attached.
STAGE · 02
02
Review what needs judgment
Score the work and send the decisions that need judgment to the process chemist.
- ·Highlight what can move fast and what cannot.
- ·Record reviewer notes and final calls.
- ·Keep the audit trail readable.
STAGE · 03
03
Export the route packet
Package the approved result for the next team, approval gate, or audit request.
- ·Bundle the evidence with the decision.
- ·Save the same mistake as a future check.
- ·Hand off a packet someone else can inspect.
STARTS FROM
Start from a model suited to the work. Not from scratch. Not a rented black box.
STARTER MODEL
Molecular Transformer
Starts with Molecular Transformer-style reaction models and open chemistry baselines already suited to route planning.
Route choices and bench outcomes improve the model on your own chemistry. Every bad route becomes a check on the next release, so it does not get picked twice.
AuraOne can help stand up the first route review loop. Process chemists remain in control of release decisions.
READING · CHEMISTRY · LIVE
00·00 INTAKEUSE THIS WHEN A BAD ROUTE CREATES SASIGN 04·18
WHO SIGNS
The work and the people who sign for it.
Specialist reviewers, the evidence they keep, and the result the next team consumes.
REVIEWER TYPE
process chemist
ENTRY MOTION
Target in. Route review with a chemist. Approved path out.
EVIDENCE PATTERN
Route options, hazard flags, reviewer notes, and approval history travel together.
OUTPUT SUMMARY
Get one route packet with the decision, evidence, and status attached.
PAINFUL STEP
a bad route creates safety, cost, or schedule pain long after the planning conversation is over.
WHAT YOU KEEP
Reviewed route data, process rules, and tuned weights your chemistry team can keep.
↳ WORKFLOW ARCHETYPES
route comparisonhazard reviewroute releaseWORKS AS ONE LOOP
What this app plugs into.
Every signed decision feeds the rest of the platform. The Regression Bank turns each failed case into a check on the next release, so the missed call does not come back. Compliance review keeps the governance record and the exception trail an examiner asks for. One record, one standard, one packet.
№ 01 · MODULE
Models
№ 02 · MODULE
Workforce
№ 03 · MODULE
Regression Bank
№ 04 · MODULE
Compliance Monitoring
REGRESSION MEMORY
Every failed case becomes a check on the next release. The escaped defect, the missed variant, the bad call does not come back.
WHAT YOU KEEP
Your work. Your data. Your AI.
WORKFLOW
Real cases
Files, batches, and cases your team already runs. Not a demo.
DATA
Your tenant
In your VPC. Your keys. Your retention policy.
WEIGHTS
Yours to keep
Reviewed route data, process rules, and tuned weights your chemistry team can keep.
Signed proof
The packet you keep
Sealed
Rubric run142 cases
Reviewer notes19 overrides
Export checksumsha256:7fa9
Eval
Review
Policy
Release
Signed at release gate·Evidence id EP-4187
Lineage, reviewer notes, and approval status in one signed record the next team can read — and an auditor accepts.
RELATED APPS
More fields. Same loop.
CHEMISTRY
Bring the workflow you want to own.
We'll map the workflow. Pick the starting model. Standardize the step. Hand you the result.
↳ STARTS FROM
Molecular Transformer
↳ LEAVES WITH
Reviewed route data, process rules, and tuned weights your chemistry team can keep.