Hub
Pricing About
NodeNode / Other

3D D-Similarity

Community NodesCDK3D
Drag & drop
Like

This node implements a fast descriptor based 3D similarity measure described by Ballester et al ([Bellester, P.J. and Richards, W.G. , Ultrafast shape recognition to search compound databases for similar molecular shapes, Journal of Computational Chemistry, 2007, 28:1711-1723]). The similarity between two molecules is based on the distance values and evaluated using the inverse of a normalized Manhattan type metric.

Node details

Input ports
  1. Type: Table
    Molecule input
    Table containing molecular structures.
  2. Type: Table
    Molecule input
    Table containing the reference structure.
Output ports
  1. Type: Table
    Input with calculated properties
    As input but with one additional column for the similarity score.

Extension

The 3D D-Similarity node is part of this extension:

  1. Go to item

Related workflows & nodes

  1. Go to item
  2. Go to item
  3. Go to item

KNIME
Open for Innovation

KNIME AG
Talacker 50
8001 Zurich, Switzerland
  • Software
  • Getting started
  • Documentation
  • Courses + Certification
  • Solutions
  • KNIME Hub
  • KNIME Forum
  • Blog
  • Events
  • Partner
  • Developers
  • KNIME Home
  • Careers
  • Contact us
Download KNIME Analytics Platform Read more about KNIME Business Hub
© 2025 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Data Processing Agreement
  • Credits