Impurity / Side Product Predictor

Overview

Predict likely side products, decomposition, hydrolysis, oxidation, regioisomers, and overreaction risks. It is in the AI Synthesis category and is intended to support route ideation, reaction prediction, context recommendation, and synthesis risk review.

When To Use It

• You need a focused workflow for impurity / side product predictor without leaving ChemistryAtlas.
• You want a result that can be saved, shared, or chained into another chemistry app.
• You want the calculation assumptions and limitations visible next to the output.

Inputs

• text - Chemistry input - type: textarea - Use formulas, names, SMILES-like text, reactions, or key=value options. Heavier engines will plug into this same app surface.

Recommended Workflow

• Enter targets, reactants, products, or conditions; review ranked routes or predicted outcomes; then validate against literature, availability, safety, and your lab's capabilities.
• Start with the smallest representative input, confirm the parser understood it, then scale to a larger list or workflow.
• Save the generated report when the result will feed a notebook entry, route review, model comparison, or team discussion.

Outputs

• A Markdown-style chemistry report with parsed inputs, assumptions, and calculated or predicted results.
• Structured tables when the app returns multiple compounds, reagents, routes, peaks, candidates, or model rows.
• Warnings, fallback notes, and sidecar availability messages when a specialized engine is not installed or not reachable.

Method And Backend Notes

This app has a runnable ChemistryAtlas backend path. Backend type: model. ChemistryAtlas roadmap MVP: runnable report now; specialist cheminformatics/model backend plugs into this app surface next. When ASKCOS/RDChiral/RDCanon sidecars are available, this app can use them; otherwise it keeps a deterministic local report surface so chemists can still triage inputs.

How To Interpret Results

• AI synthesis output is a hypothesis generator. A route is useful only after a chemist checks selectivity, workup, purification, hazards, and precedent.
• Compare results across related molecules, controls, blanks, literature examples, or known reactions whenever possible.
• For decisions that affect safety, synthesis scale-up, biological testing, purchasing, or publication, verify with primary data and expert review.

Example Input

reaction_type=amide
reactants=acid chloride,aniline
solvent=DCM
base=triethylamine

Common Checks Before Acting

• Confirm names, salts, stereochemistry, tautomers, protonation state, and hydration state.
• Check units, concentrations, equivalent definitions, and significant figures.
• Record external database versions, model versions, sidecar availability, and any manual edits made after the app output.

Related Apps

• Reaction Template Explorer (reaction-template-explorer)
• Forward Reaction Predictor Pro (forward-reaction-predictor-pro)
• Retrosynthesis Planner Pro (retrosynthesis-planner-pro)
• Reaction Context Recommender (reaction-context-recommender)
• Route Scorer (route-scorer)

Acknowledgements And Validation

• ChemistryAtlas documentation and UI were prepared for chemistry discovery workflows.
• Where available, calculations may use open-source cheminformatics, reaction-informatics, spectra, docking, or machine-learning engines such as RDKit-family tooling, ASKCOS-style sidecars, ChemProp, ms-pred/ICEBERG, PyScreener, and MolPAL.
• Always verify important results against primary literature, official SDS records, instrument software, validated models, and local laboratory procedures.
• Model-driven outputs should include model version, training domain, uncertainty, and independent validation before operational use.