Dimorphite-DL
pH-dependent protonation state enumeration.
Overview
Enumerate candidate protonation states over a chosen pH interval using Dimorphite-DL ionization rules. Outputs retain each input molecule identity and show the state SMILES and formal charge. State enumeration does not provide pKa predictions or equilibrium populations.
Run Dimorphite-DL on Neurosnap
The Dimorphite-DL online webserver allows anybody with a Neurosnap account to run and access Dimorphite-DL, 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 SMILES, CCD, and molecular structure files.
- Returns candidate state SMILES and formal charges for a pH interval.
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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API Request
Access Dimorphite-DL 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 Dimorphite-DL in publications or research outputs.
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https://doi.org/10.1186/s13321-019-0336-9 |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |