Hub
Pricing About
WorkflowWorkflow

Aligning molecule orientation

Life SciencesMoleculesOrientationCheminformatics
knime profile image
Draft Latest edits on 
May 19, 2020 6:27 AM
Drag & drop
Like
Download workflow
Workflow preview
This workflow demonstrates how to align molecules according to a substructure, so they are all shown in the same orientation (in this example accoring to the carbocylic acid). The bit of the molecules according to which they should be aligned is drawn in the sketcher component. The resulting SMARTS is used in the RDKit Generate Coords node to change the 2D coordinates of the atoms (set the rendering to SDF by right-clicking on the column header and check the changed coordinates). Required extension: RDKit
Loading deploymentsLoading ad hoc jobs

Used extensions & nodes

Created with KNIME Analytics Platform version 4.4.0
  • Go to item
    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.0

    knime profile image
    knime
  • Go to item
    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.0

    knime profile image
    knime
  • Go to item
    KNIME JavasnippetTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.0

    knime profile image
    knime
  • Go to item
    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.0

    knime profile image
    knime
  • Go to item
    RDKit Nodes FeatureTrusted extension

    NIBR

    Version 4.3.0

    manuelschwarze

Legal

By using or downloading the workflow, you agree to our terms and conditions.

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