Hub
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Hub
  • knime
  • Spaces
  • Life Sciences
  • Cheminformatics
  • Automated Database Report
WorkflowWorkflow

Automated Database Report

Life Science Cheminformatics Database Reporting

Last edited: 

Drag & drop
Like
Download workflow
Copy short link
Workflow preview
This workflow demonstrates the access to a database containing chemical structures and assay results, the calculation of chemical properties and subsequent evaluation of the Lipinski RO5. The results are summarized in a report that also contains a list of the newest database entries. The workflow execution can be scheduled to happen on a regular basis to create a report for documentation (see the link below for more information on workflow scheduling). Note that the scheduling functionality requires a server setup.

External resources

  • Server workflow scheduling

Used extensions & nodes

Created with KNIME Analytics Platform version 4.3.0
  • Go to item
    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

  • Go to item
    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

  • Go to item
    KNIME-CDK Trusted extension

    University Konstanz and EBI

    Version 1.5.600

  • Go to item
    KNIME Database Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

  • Go to item
    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

  • Go to item
    KNIME Reporting Runtime Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

  • Go to item
    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.1.0

  1. Go to item
  2. Go to item
  3. Go to item
  4. Go to item
  5. Go to item
  6. Go to item

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
Hardturmstrasse 66
8005 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 Server
© 2022 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Credits