acelleralivemoleculekit.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
mol1 (Molecule) – The reference molecule on which to align
mol2 (Molecule) – The second molecule which will be rotated and translated to align on mol1
sel1 (str) – Atom selection string of the atoms of mol1 to align. See more here
sel2 (str) – Atom selection string of the atoms of mol2 to align. See more here
fields (tuple) – A tuple of the fields that are used to match atoms
tolerance (float) – How different can distances be between to atom pairs for them to match in the product graph
visualize (bool) – If set to True it will visualize the alignment
newmol – A copy of mol2 aligned on mol1
Molecule