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Items tagged with "maximum common substructure" (1)

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KNIME

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Alzbeta Tuerkova

Substructure querying | R-group decomposit... (1)

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This workflow creates maximum common substructure (MCS) out of the provided structures and then substructure mining using MCS as a structural query is performed. Obtained hits are then subjected to R-group decomposition to explore their functional groups. Optionally, physicochemical descriptors for individual functional groups can be calculated.

Created: 2018-10-25

Credits: Alzbeta Tuerkova Barbara Zdrazil

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Non-Information Resource URI: http://www.myexperiment.org/tags/6002

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