SMILES to InChI
Convert bulk SMILES to standard InChI and InChIKey.
Overview
Convert a batch of SMILES strings to standard InChI and InChIKey identifiers. Download a CSV with one row per molecule for compound registration, matching, and data exchange.
Run SMILES to InChI on Neurosnap
The SMILES to InChI online webserver allows anybody with a Neurosnap account to run and access SMILES to InChI, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Accepts pasted SMILES or a TXT, SMI, SMILES, or CSV file.
- Converts up to 10,000 molecules per job.
- Reports canonical isomeric SMILES, standard InChI, and InChIKey for each molecule.
- Preserves input order and optional molecule names in a downloadable CSV.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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| Runtime 90th Percentile | loading... |
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API Request
Access SMILES to InChI using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using SMILES to InChI in publications or research outputs.
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Amani, Keaun, and Danial Gharaie Amirabadi. 2024. Neurosnap SDK Package. Software. https://github.com/NeurosnapInc/neurosnap. |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |