Chemspace KNIME nodes Chemspace Search Chemspace KNIME nodes - PowerPoint PPT Presentation

Mar 04, 2024 •566 likes •653 views

Chemspace KNIME nodes Chemspace Search Chemspace KNIME nodes Chemspace Search and Chemspace Expanded Search nodes Source: - Chemspace database , 130 million molecules - REAL Database , 720 million molecules Search options: -

Chemspace KNIME nodes Chemspace Search
Chemspace KNIME nodes • Chemspace Search and Chemspace Expanded Search nodes • Source: - Chemspace database , 130 million molecules - REAL Database , 720 million molecules • Search options: - Structure search (Similarity, Substructure, Exact match) - ID search • Number of hits: up to 200 • Authentication: API key, request via email • Example KNIME workflow available
Chemspace Search node: overview • Search in Chemspace database : over 130 million compounds • Structure Search: in Building Blocks and Screening separately • ID Search: by Chemspace ID or supplier’s code
Chemspace Search node: basics 1 Ask us for the Chemspace API Key! Select query column • ID Search : String or Numeric • Structure Search : Choose Search type SMILES or String Please note that Structure search is provided in Building Blocks and Screening Compounds separately Limit number of hits Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Search node: basics 2 A) Find by Chemspace ID or B) Exact match supplier’s code with your query D) Use your query C) Perform similarity search as substructure Set similarity threshold Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Search node • Paste Chemspace API Key (need to do once) • Choose search type • Select query column • Set similarity threshold for Similarity Search • Run the node and get the results from Chemspace database ! See also our Chemspace Expanded Search node for KNIME
Chemspace KNIME nodes: access Access to Chemspace/REAL databases from KNIME interface is provided for free, but the API Key is needed. Please follow the instructions below to get the Key: 1. Register on Chemspace website 2. Email us on info@chem-space.com with Key request and provide us with your username or email used for registration 3. Get the Key and explore the chemical universe!
Thank You! The Chemspace Team

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