AI Synthesis
Reaction Template Explorer
Canonicalize, score, and test reaction SMARTS templates with RDKit now and RDChiral/RDCanon when installed.
ChemistryAtlas Apps Hub
AI synthesis, retrosynthesis, product prediction, and reaction planning tools
Explore ChemistryAtlas AI synthesis tools for retrosynthesis, forward product prediction, reaction conditions, impurity and side-product analysis, reaction precedent, route planning, and synthesis troubleshooting.
These apps connect drawn molecules and reaction schemes to synthesis routes, condition suggestions, precedent search, and troubleshooting.
AI Synthesis Tools
These apps connect drawn molecules and reaction schemes to synthesis routes, condition suggestions, precedent search, and troubleshooting.
What this hub covers
The AI Synthesis hub gathers synthesis-planning apps, including retrosynthesis, forward prediction, impurity risk, reaction condition suggestion, patent and literature precedent search, named reactions, and route safety/cost planning.
Common workflows
- Plan plausible routes and compare reaction conditions, yields, precedent, and likely side products.
- Move from drawn reaction schemes to reagent tables, troubleshooting, and route summaries.
- Use sidecar AI synthesis engines when available while keeping heuristic fallbacks for local testing.
Related ChemistryAtlas pages
Featured tools in this workflow
AI Synthesis
Forward Reaction Predictor Pro
Run stereochemistry-aware forward product prediction locally from templates or through ASKCOS when configured.
AI Synthesis
Retrosynthesis Planner Pro
Generate ranked retrosynthesis routes using ASKCOS sidecar when available with local SMARTS fallback.
AI Synthesis
Reaction Context Recommender
Suggest solvent, base, catalyst, temperature, concentration, and workup from reaction class and substrates.
AI Synthesis
Impurity / Side Product Predictor
Predict likely side products, decomposition, hydrolysis, oxidation, regioisomers, and overreaction risks.
AI Synthesis
Route Scorer
Score candidate routes by step count, complexity, green metrics, safety flags, PMI, cost hints, and confidence.
AI Synthesis
Synthesis Feasibility Report
Create a one-page synthesis feasibility report with route, risk, purification, availability, and safety checks.
AI Synthesis
ASKCOS Sidecar Connector
Check ASKCOS sidecar availability and package requests for retrosynthesis, forward prediction, context, and impurity models.
AI Synthesis
Literature Reaction Similarity Search
Search local reaction examples by template, named reaction, functional handles, and ORD-compatible fields.