Input
10 credits
Output
Configure input settings on the left, then click "Submit job"
Convert MDL MOL ligand files into canonical SMILES strings for registration, filtering, and downstream analysis.
Convert MOL2 ligand files into SMILES strings for registration, filtering, and downstream analysis.
Convert SDF ligand files, including multi-record batches, into SMILES strings.
Convert SMILES strings into InChI strings with batch support and downloadable outputs.
Convert SMILES strings into 3D MOL2 files for docking and molecular modeling workflows.
Convert SMILES strings into 3D PDB files for molecular visualization and downstream docking preparation.
Convert single SMILES strings or small batches into 3D SDF files with downloadable per-entry files and a combined batch output.
Run Open Babel in the browser to convert chemical and structure files, with coordinate, hydrogen, and pH options where the WASM runtime supports them.
Convert Protein Data Bank files to Structure Data Format
Convert Structure Data Format files to Protein Data Bank format
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.
ProteinIQ handles the conversion through RDKit on the server — no local installation of any cheminformatics toolkit is needed.
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 |
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 |