3D Alignment


The 3D Alignment Plugin overlays molecules onto each other by translating and rotating them in the space. The input can be two or more molecules in 2D or in 3D. If 2D molecules are given, their 3D structure is automatically generated.The molecules can be treated rigid (then the original conformation is preserved), or flexible (then dihedral degrees of freedom are added to the molecule).

Input Ports

  1. Type: Data
    Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

  1. Type: Data
    Output table that contains 3D flexible alignment structure.


This node is part of the extension

ChemAxon/Infocom JChem Extensions Feature


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