Related tools
MOL2 to SMILES
Convert MOL2 ligand files into SMILES strings for registration, filtering, and downstream analysis.
SDF to SMILES
Convert SDF ligand files, including multi-record batches, into SMILES strings.
SMILES to InChI
Convert SMILES strings into InChI strings with batch support and downloadable outputs.
SMILES to MOL2
Convert SMILES strings into 3D MOL2 files for docking and molecular modeling workflows.
SMILES to PDB
Convert SMILES strings into 3D PDB files for molecular visualization and downstream docking preparation.
SMILES to SDF
Convert single SMILES strings or small batches into 3D SDF files with downloadable per-entry files and a combined batch output.
PDB to SDF Converter
Convert Protein Data Bank files to Structure Data Format
SDF to PDB Converter
Convert Structure Data Format files to Protein Data Bank format
CSV to FASTA
Convert CSV and TSV files containing sequence data to FASTA format with flexible column mapping and automatic delimiter detection
DNA to Protein Converter
Translate DNA sequences to protein sequences using genetic code
What is InChI to SMILES?
InChI to SMILES converts InChI (International Chemical Identifier) strings into SMILES using RDKit. InChI is a standardized, canonical chemical identifier developed by IUPAC — encoding molecular structure as a layered string such as InChI=1S/C9H8O4/.... SMILES is more widely accepted across cheminformatics tools, databases, and machine learning models. Converting InChI → SMILES is common when importing compounds from IUPAC-based databases or PubChem InChI exports into tools that expect SMILES input.
How to use InChI to SMILES online
ProteinIQ handles the conversion through RDKit on the server — no local installation of any cheminformatics toolkit is needed.
Input
Paste one InChI string per line, or use name<TAB>InChI pairs to preserve compound names in the output. Files in .txt, .csv, .tsv, or .inchi format are also accepted. Up to 10 entries are processed per job.
| Format | Example |
|---|---|
| Bare InChI | InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12) |
| Named InChI | aspirin<TAB>InChI=1S/C9H8O4/... |
| File upload | .txt, .csv, .tsv, .inchi |
Output
Each entry produces an individual SMILES file. A combined TSV batch file is also generated listing all entries with their names and canonical SMILES strings.
| File | Contents |
|---|---|
Per-entry .smi | Canonical SMILES for the converted molecule |
batch.tsv | All entries with name and SMILES |