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positional_​analog_​scanning

positional_analog_scanning

positional_analog_scanning

an example workflow to do positional analog scanning as described in https://pubmed.ncbi.nlm.nih.gov/32330036/.

component takes SMARTS of the part of the molecule to be replaced, the atomic symbol of the atom to replace, and the number of replacements to make at a time.

requires rdkit and pandas to be in your python configuration.

code adapted from https://github.com/PatWalters/workshop/tree/master/positional_analogue_scanning

aspirinibuprofenNode 6125Node 6126Table Creator Chunk Loop Start Loop End positional_scan aspirinibuprofenNode 6125Node 6126Table Creator Chunk Loop Start Loop End positional_scan

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: capuzzi
Created at: 2021-03-09
On NodePit since: 2021-03-10
Last update: 2024-05-02
Created with KNIME version: v4.3.0

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