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  • Templated Conformer Generation (RDKit)
NodeNode / Manipulator

Templated Conformer Generation (RDKit)

streamable

This node generates conformers for input molecules using parallel processing, outputting all the generated conformers for each input row as a set of List Cells appended to the input row. Conformers arec returned in ascending energy order, and optional filters for maximum relative energy (kcal/mol) may be added, along with a minimum RMSD filter, which removes 'similar' conformers.

There are options to use the 'basic knowledge' and 'experimental torsions' knowledge-based conformer generation refinements of Riniker and Landrum ('Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation', J. Chem. Inf. Model., 2015, 55, 2562-2574; DOI: 10.1021/acs.jcim.5b)

Node details

Input ports
  1. Type: Table
    Input molecules
    Table of input molecules and optionally templates for conformer generation
Output ports
  1. Type: Table
    Conformers
    The generated conformers

Extension

The Templated Conformer Generation (RDKit) node is part of this extension:

Related workflows & nodes

    No known nodes available

    This node is not contained in any workflows on the KNIME Hub, and not related to any outgoing nodes.

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