Templated Conformer Generation (RDKit)

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 )

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