01
Check a pasted SMILES
Show a parse error before a structure drawing or descriptor calculation.
Result: A clear valid-or-invalid input result
Open task guideWays to use chematic
Choose the environment that fits the work you are doing. The same chemistry core is available in the browser, Python, Rust, and a local MCP process.
Start from a task
Each guide starts with an input, a short set of steps, and an expected result you can check yourself.
02
Create a small property report
Keep one input SMILES with calculated molecular weight, LogP, and TPSA.
Result: A traceable first-pass property record
Open task guide03
Compare a known analog
Use one fingerprint setting to retain a repeatable local Tanimoto score.
Result: A documented ECFP4 comparison
Open task guide04
Create an auditable descriptor CSV
Keep each input row with calculated properties or a parse error before filtering.
Result: A row-preserving local property report
Open task guide05
Build a small Rust chemistry CLI
Parse one SMILES and print atom count, molecular weight, and TPSA in the same native process.
Result: A local Rust command-line result
Open task guide06
Verify a local MCP chemistry tool
Send one JSON-RPC request to chematic-mcp over stdio before registering it with an AI client.
Result: A verified local structured response
Open task guide07
Keep a formula and mass record
Store one complete SMILES beside its calculated molecular formula and molecular weight.
Result: A compact, traceable molecule record
Open task guide08
Canonicalize a local SMILES record
Return chematic's canonical SMILES locally and retain it with the exact input and version.
Result: A versioned canonical-SMILES record
Open task guide09
Review duplicate candidates in a SMILES CSV
Keep all source rows while using local canonical SMILES to flag candidates for review.
Result: A row-preserving duplicate-review report
Open task guide10
Standardize salt-containing records for review
Preserve source SMILES while generating a separate, policy-defined representation for comparison.
Result: A source-preserving standardization report
Open task guide11
Preflight a SMILES batch
Classify every source value before a batch API can skip invalid input.
Result: An input-order-preserving preflight report
Open task guide12
Export a SMILES structure as SVG
Write a scalable local structure file while retaining the exact source SMILES.
Result: A traceable SVG structure artifact
Open task guide13
Export a reaction diagram as SVG
Write a scalable local reaction diagram from an explicit reaction SMILES record.
Result: A traceable SVG reaction artifact
Open task guide14
Write an SDF record from SMILES
Keep a structure name and exact source SMILES in one local SDF record.
Result: A traceable local SDF artifact
Open task guide15
Create an SDF library from a SMILES CSV
Write valid CSV rows as SDF records while preserving every source row and parse error in a report.
Result: A traceable SDF library and conversion report
Open task guide01
Browser
Try molecular analysis locally in a browser with no server round trip.
Open the browser guide 02Python
Use notebooks, pandas workflows, and batch analysis from PyPI.
Open the Python guide 03Rust
Build native services, command-line tools, and embedded chemistry workflows.
Open the Rust guide 04AI agents
Give a local AI client structured chemistry tools through chematic-mcp.
Open the AI agents guide01
Browser
Best for interactive tools, offline explorers, and analysis that should stay in the browser.
npm install @kent-tokyo/chematic02
Python
Best for notebooks, DataFrames, and batch jobs over structure files.
pip install chematic03
Rust
Best for native applications and services where the chemistry logic belongs in the same process.
cargo add chematic --features "smiles,perception,chem,3d,fp"04
AI agents
Best when an AI client needs typed chemistry operations on a local machine.
chematic-mcpNot sure where to start?
For a first look, open the browser playground. Use Python for notebooks and data work, Rust for applications and services, and the MCP tool when a local assistant needs chemistry operations.