SynAgent
SynAgent is a proof-of-concept agent that orchestrates multiple Syn™ ecosystem packages: SynKit, SynRBL, SynTemp, SynCat, SynRFP, and SynRXN. It wraps each package into a standard tool interface and provides a simple agent core that sequences these tools for end-to-end reaction informatics workflows.
Features
- SynRBL: Rule- and MCS-based reaction rebalancing.
- SynKit: Reaction canonicalization and mechanistic transition graphs.
- SynTemp: High-accuracy reaction template extraction with consensus atom mapping.
- SynCat: Graph-based reaction classification via cross-attention models.
- SynRFP: Mapping-free, permutation-invariant reaction fingerprints.
- SynRXN: Reproducible reaction datasets and splits.
Structure
synagent/: Core package providing the agent (agent.py), registry (registry.py) and tool wrappers.tools/: Implementations of each tool wrapper and a base protocol.
README.md: This document describing the package.
Usage
- Register tools: Instantiate a :class:
~synagent.registry.ToolRegistryand register imported tool instances from :mod:synagent.tools. - Create an agent: Instantiate :class:
~synagent.agent.AgentCorewith the registry. - Build a plan: Create a list of
:class:
~synagent.agent.PlanStepobjects specifying tool names and their parameters. - Run the plan: Call
agent.run(plan)to execute tool calls sequentially.
Example
```python
from synagent import ToolRegistry, AgentCore, PlanStep
from synagent.tools import synrbl_balance, synkit_canonicalize
# 1. Register tools
registry = ToolRegistry()
registry.register(synrbl_balance)
registry.register(synkit_canonicalize)
# 2. Initialize agent
agent = AgentCore(registry)
# 3. Build plan
plan = [
PlanStep("synrbl.balance", {"reaction": "CC=O>>CC(=O)O"}),
PlanStep("synkit.canonicalize", {"reaction": "CC=O>>CC(=O)O", "with_mt_graph": False}),
]
# 4. Run
result = agent.run(plan)
print(result)
```
Notes
-----
- The actual Syn™ packages must be installed in your environment for the
wrappers to work.
- Each tool uses lazy imports to avoid unnecessary dependencies until
invoked.
- Error handling is basic; real-world agents should implement more
robust failure recovery and logging.
License
-------
This repository is released under the Apache 2.0 License, consistent
with the licensing of the underlying Syn packages.1 maintainer
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