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

May 13, 2023 •391 likes •476 views

Chemspace KNIME nodes Expanded 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 Expanded 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 Expanded Search: overview • Search in REAL Database : over 720 million compounds • Structure Search • ID Search: by REAL id or Chemspace REAL ID Chemspace Expanded Search
Chemspace Expanded Search node: basics 1 Chemspace Marvin Sketch Expanded Search Ask us for the Chemspace API Key! Select query column • ID Search : String or Numeric Choose Search type • Structure Search : SMILES or String Limit number of hits Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Expanded Search node: basics 2 Chemspace Marvin Sketch Expanded Search B) Exact match with your query A) Find by Chemspace ID or supplier’s code C) Perform similarity search D) Use your query as substructure Set similarity threshold Display pre-calculated PhysChem for results Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Expanded Search node Chemspace Marvin Sketch Expanded Search • 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 REAL Database ! See also our Chemspace 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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