Use Mordred Molecular Descriptor Calculator

Official Neurosnap webserver for accessing Mordred Molecular Descriptor Calculator online.

Drug Design

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.

Neurosnap Overview

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 service and privacy policy.

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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.

Job Note

Provide a name or description for your job to help you organize and track its results. This input is solely for organizational purposes and does not impact the outcome of the job.

Configuration & Options

Service Inputs

The small molecules you want to calculate descriptors for can be submitted in various formats. We recommend using CCD entries or SDF files for small molecules, and PDB files for small peptides, though SMILES inputs are also supported. You can upload a mix of these formats, and 3D descriptors will only be calculated for structures that contain 3D coordinates.

Ready to submit your job?

Once you're done just hit the submit button below and let us do the rest.

To submit a job please login or register an account.