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W6_Maximum_common_substructure

Maximum common substructure (MCS) FMCS algorithm TeachOpenCADD
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In order to visualize shared scaffolds and thereby emphasize the extent and type of chemical similarities or differences of a compound cluster, the maximum common substructure (MCS) can be calculated and highlighted. In this workflow, the MCS for the largest cluster from the previous workflow 5 is calculated using the FMCS algorithm. 1. Show MCS for largest cluster using the FMCS algorithm Author: Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer

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  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

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  • KNIME Base nodes Trusted extension

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    Version 4.5.1

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  • RDKit Nodes Feature Trusted extension

    NIBR

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