Hub
Pricing About
NodeNode / Manipulator

Shape Screening

SchrödingerPharmacophore Modeling
Drag & drop
Like

Screens one or more files or a Phase database against a shape query. Each conformer of a given molecule is aligned to the query in various ways, and a similarity is computed based on approximate hard sphere overlapping volumes. The conformer and alignment yielding the highest shape similarity for a given molecule is written to the alignments file <jobname>_align.maegz, with the shape similarity property r_phase_Shape_Sim.
If GPU is selected in the python panel, then it runs shape screening on the GPU. In this case, it screens a shape data file against one or more shape queries.

Backend implementation

$SCHRODINGER/shape_screen or $SCHRODINGER/shape_screen_gpu

Node details

Input ports
  1. Type: Table
    Shape query in MAE or Sdf
    Shape query (in Maestro or Sdf Format)
  2. Type: Table
    Structures to screen in MAE or Sdf
    Structures to screen (in Maestro or Sdf Format)
Output ports
  1. Type: Table
    Screening results in MAE, Sdf or Text
    Screening results (in Maestro, Sdf or Text)

Extension

The Shape Screening 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