Hub
Pricing About
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Community Hub
  • schroedinger
  • Spaces
  • Workflow_examples
  • Quantum Mechanics
  • Conformer et tautomer prediction
  • Tautomer prediction
WorkflowWorkflow

QM Conformer & Tautomer Predictor

Jaguar Macromodel Epik
Schroedinger profile image

Last edited: 

Drag & drop
Like
Download workflow
Copy short link
Workflow preview
Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the structures you use for some other calculation are performed on the lowest energy tautomer or conformer. Using the lowest energy structure is important for FEP+ calculations and for Jaguar pKa calculations, for example.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.1 Note: Not all extensions may be displayed.
  • Go to item
    KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    knime
  • Go to item
    KNIME Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    knime
  • Go to item
    Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Versions 20.3.114, 20.3.88, 4.5.9, 4.6.9

    Schroedinger profile image
    schroedinger
  1. Go to item
  2. Go to item
  3. Go to item
  4. Go to item
  5. Go to item
  6. Go to item
Loading deployments
Loading ad hoc executions

Legal

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

Discussion
Discussions are currently not available, please try again later.

KNIME
Open for Innovation

KNIME AG
Talacker 50
8001 Zurich, Switzerland
  • Software
  • Getting started
  • Documentation
  • E-Learning course
  • Solutions
  • KNIME Hub
  • KNIME Forum
  • Blog
  • Events
  • Partner
  • Developers
  • KNIME Home
  • KNIME Open Source Story
  • Careers
  • Contact us
Download KNIME Analytics Platform Read more on KNIME Business Hub
© 2023 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Credits