shnitsel.core.postprocess.to_mol
¶
to_mol
(
atXYZ_frame
,
charge
=
None
,
covFactor
=
1.2
,
to2D
=
True
,
molAtomMapNumber
=
None
,
atomNote
=
None
,
atomLabel
=
None
)
¶
Return type
:
Mol
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