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fingerprints

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SMSD Pro: exact substructure, SMARTS, maximum common substructure (MCS) and fingerprint similarity search for molecules in Python, C++ and Java. Wheels for Linux, macOS (Apple silicon) and Windows, with optional GPU screening on NVIDIA CUDA and Apple silicon. Install with pip, conda or Docker.

  • Updated Nov 3, 2026
  • C++

A collection of digital forensics tools for verification, investigations, diagnostics, software, libraries, learning tutorials, frameworks, academic and practical resources in Cybersecurity

  • Updated Aug 26, 2022

This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.

  • Updated Aug 14, 2023
  • Jupyter Notebook

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