moleculekit.tools.graphalignment.
compareGraphs
(G, H, fields=('element', ), tolerance=0.5, returnmatching=False)¶moleculekit.tools.graphalignment.
createProductGraph
(G, H, tolerance, fields)¶moleculekit.tools.graphalignment.
makeMolGraph
(mol, sel, fields)¶moleculekit.tools.graphalignment.
maximalSubstructureAlignment
(mol1, mol2, sel1='all', sel2='all', fields=('element', ), tolerance=0.5, visualize=False)¶Aligns two molecules on the largest common substructure
Parameters: |
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Returns: | newmol – A copy of mol2 aligned on mol1 |
Return type: |
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