Molecular Descriptors
Calculate common molecular properties for small molecules.
Overview
Calculate common 2D physicochemical descriptors for small molecules from SMILES, SDF, or CCD inputs. Download a CSV with molecular weight, cLogP, polar surface area, hydrogen bonding counts, rings, rotatable bonds, charge, QED, and other properties.
Run Molecular Descriptors on Neurosnap
The Molecular Descriptors online webserver allows anybody with a Neurosnap account to run and access Molecular Descriptors, 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, SDF, and CCD inputs in one batch.
- Reports 2D physicochemical properties, including molecular weight, cLogP, and polar surface area.
- Returns hydrogen bonding, ring, rotatable bond, formal charge, and QED metrics.
- Provides one downloadable CSV row per molecule.
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 Molecular Descriptors 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 Molecular Descriptors 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/ |