How to use SMILES to InChI Online

Convert bulk SMILES strings to standard InChI and InChIKey identifiers.

SMILES to InChI converts up to 10,000 small molecules in one job. Paste SMILES strings or upload a TXT, SMI, SMILES, or CSV file, then download a table containing the canonical isomeric SMILES, standard InChI, and InChIKey for each input molecule.

How SMILES to InChI Works

RDKit parses and validates each SMILES string, then uses its InChI integration to generate the standard InChI and derived InChIKey. The output preserves input order and uses provided names when available. InChI is a structure identifier, while InChIKey is a compact hashed representation for indexing and matching; neither step predicts properties or creates a three-dimensional structure.

Review protonation, tautomer, salt, and stereochemistry conventions before comparing identifiers across datasets. Different submitted structures can have different identifiers even when they are related chemically.

What is Neurosnap?

Neurosnap is the leading platform for bioinformatics and computational science focused on expanding access to powerful modeling and simulation tools. Because many state-of-the-art machine learning systems remain complex to install, configure, and scale, Neurosnap offers a clean, browser-based workspace that removes the burden of infrastructure management, dependency conflicts, and command-line tooling.

Built for biologists, chemists, and cross-disciplinary scientists, the platform enables advanced computational workflows without requiring expertise in software engineering or cloud architecture. Researchers can launch analyses through an intuitive interface, connect programmatically through a comprehensive API, and rely on automated resource management to scale workloads efficiently. By taking care of the underlying compute and operational complexity, Neurosnap allows teams to devote their energy to scientific progress and faster iteration. Security and data protection remain foundational principles, with clear safeguards outlined in our Terms of Use and Privacy Policy to ensure your work stays protected.

Advancing Discovery with SMILES to InChI on Neurosnap

Using SMILES to InChI on Neurosnap could drastically accelerate bulk compound identifier generation and dataset harmonization.

Batch conversion: Convert up to 10,000 SMILES strings in one run.
Two identifiers: Obtain standard InChI and InChIKey together.
Reusable table: Download canonical isomeric SMILES and identifiers as CSV.
Flexible input: Paste named SMILES lines or import a CSV with SMILES and optional Name columns.

How to Use SMILES to InChI on Neurosnap

To harness the capabilities of SMILES to InChI, researchers can follow this streamlined workflow within Neurosnap:

Access Neurosnap: Start by logging in to the Neurosnap website.
Select Tool: From the list of available tools, choose SMILES to InChI.
Provide Inputs: Provide all the inputs specified within the submission panel and optionally configure the tool as desired.
Run Tool: Submit the SMILES to InChI job and Neurosnap will execute it in the cloud, automatically notifying you as soon as your results are ready.
Review Output: Explore your results through rich visualizations, including figures, plots, and interactive views designed to help you analyze findings with clarity and confidence.

Citations

Please cite the original work when using SMILES to InChI in publications or research outputs.

Amani, Keaun, and Danial Gharaie Amirabadi. 2024. Neurosnap SDK Package. Software. https://github.com/NeurosnapInc/neurosnap.

Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/

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