Mordred Molecular Descriptor Calculator
High-throughput descriptor engine for ML-ready molecular fingerprints.
Overview
Mordred is a high-throughput molecular property extraction engine that computes over 1800 high-resolution 2D and 3D descriptors for small molecules, nucleic acids, and protein-ligand complexes. Optimized for ML pipelines, docking screens, and property-prediction workflows, Mordred-AI provides clash-free, reproducible feature sets at scale. Descriptor-level preprocessing, parallel computation, and optional product-term interactions yield robust quantitative fingerprints for use in QSAR/QSPR, generative modeling, and chemical similarity search.
Run Mordred Molecular Descriptor Calculator on Neurosnap
The Mordred Molecular Descriptor Calculator online webserver allows anybody with a Neurosnap account to run and access Mordred Molecular Descriptor Calculator, 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
- 1800+ 2D and 3D descriptors including topology, electrostatics, and surface area.
- Scalable to large compound libraries with multi-core parallelization.
- Compatible with QSAR, docking, virtual screening, and property prediction workflows.
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 Mordred Molecular Descriptor Calculator 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 Mordred Molecular Descriptor Calculator in publications or research outputs.
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Moriwaki H, Tian YS, Kawashita N, Takagi T. Mordred: a molecular descriptor calculator. Journal of cheminformatics. 2018 Feb 6;10(1):4. |
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Burns, Jackson. mordred-community. GitHub, https://github.com/JacksonBurns/mordred-community. |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |