Hub
Pricing About
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Community Hub
  • Nodes
  • RDKit Diversity Picker
NodeNode / Manipulator

RDKit Diversity Picker

Community Nodes RDKit Fingerprints
Drag & drop
Like
Copy short link

Picks diverse rows from an input table based on tanimoto distance between fingerprints. The picking is done using the MaxMin algorithm (Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604). The algorithm is quite fast, even for large datasets, but note that runtime increases rapidly with the number of rows to be picked.

Node details

Input ports
  1. Type: Table
    Molecules or Fingerprints
    Table with either molecule or fingerprints for diversity picking
  2. Type: Table
    Additional Input to Bias Away From
    Table with either molecules or fingerprints to bias away from
Output ports
  1. Type: Table
    Diverse rows
    The results of the diversity pick

Extension

The RDKit Diversity Picker 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
  1. Go to item
  2. Go to item
  3. Go to item
  4. Go to item
  5. Go to item
  6. 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 on KNIME Business Hub
© 2023 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Data Processing Agreement
  • Credits