Input
What you provide
- Target SMILES, SDF, or MOL
- Route options and constraints
- Yield estimates, confidence, and step count
- Hazard or EHS context
App Data / Chemistry
Chemistry Route Compare
Compare route options before the bench commits.
Send target structures, route options, constraints, yields, confidence, and hazard context. The app organizes route ranking, blockers, and bench handoff files. Ready to scope now. Start with one real batch and get back the output your team can use.
Available nowAvailable now. Compare chemistry routes before bench work.
App path
Chemistry Route Compare
Available now
InputTarget and routesSMILES, SDF, MOL, constraints
CheckYield and hazardsRank, confidence, step count, EHS
OutputRoute fileLock, hold, or blocked
NextBench memoryHazards and outcomes retained
Chemistry workflow overview
Input, work, and output
Work
What happens
- Ranks route options and keeps confidence visible
- Flags hazards, blockers, and missing constraints
- Separates route lock, hold, and blocked state
- Prepares route, HAZOP, or EHS handoff files when configured
Output
What you receive
- Ranked route set
- Hazard and blocker notes
- Route lock, hold, or blocked status
- Bench handoff files and checksums
Decision flow
Move from intake to review and handoff with clear owners at every step.
01
Load route options
Attach target structure, route run, rank, yield, confidence, and constraints.
Hazards are explicit.
02
Compare routes
The app keeps yield, confidence, step count, and constraints side by side.
Low-confidence routes are visible.
03
Prepare route file
The output shows lock, hold, or blocked status with hazard notes.
The bench gets one file.
04
Carry bench outcomes forward
Hazards and bench outcomes can inform future route comparisons.
Repeated blockers are easier to catch.
What you receive
Chemistry Route Compare deliverables
- Application
- Chemistry Route CompareAvailable now
- Buyer
- Process chemistry, medicinal chemistry, route planning, and EHS teamsProgram owner
- Input
- target and route optionsSMILES / SDF / MOL
- Review
- Route ownerRanks route options and keeps confidence visible Flags hazards, blockers, and missing constraints Separates route lock, hold, and blocked state Prepares route, HAZOP, or EHS handoff files when configured
- Output
- Ranked route set, HAZOP/EHS notes, route lock or hold status, and handoff files.Checked route data, process rules, and route files your chemistry team can keep.
- Scope
- $50K-$150K typical engagementTypical engagement
What the workflow supports
| Outcome | Work | What you receive | Program fit |
|---|---|---|---|
| Input is ready | Target SMILES, SDF, or MOL Route options and constraints Yield estimates, confidence, and step count Hazard or EHS context | Source, access, format, validation, project rules, and responsible owner. | Best for teams with a defined source, owner, and delivery goal. |
| Work can advance | Ranks route options and keeps confidence visible Flags hazards, blockers, and missing constraints Separates route lock, hold, and blocked state Prepares route, HAZOP, or EHS handoff files when configured | Stage, owner, checks, exceptions, reviewer notes, and required next action. | Your team can see blockers, owners, and next actions throughout the workflow. |
| Output can be released | Ranked route set Hazard and blocker notes Route lock, hold, or blocked status Bench handoff files and checksums | Sources, criteria, reviewers, decision, manifest, version, and audit history. | The final package is configured for the application, project, and review requirements. |
Good fit
What this application is for
- Route planning
- Process chemistry handoff
- Medicinal chemistry triage
- EHS-aware bench prep
Boundary
What this application is not
- Guaranteeing synthesis success
- Replacing chemist or safety approval
Availability
Available nowAvailable now for scoped route comparison with target structures and hazard context.