add example

  Examples

  Examples

  --------

  --------

  >>> # When mixed training is toggled.

  >>> import numpy as np

  >>> from deepchem.trans.transformers import RxnSplitTransformer

  >>> reactions = np.array(

    [

        "CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1>C1CCOC1.[Cl-]>CC(C)CC(=O)c1ccc(O)nc1",

        "CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1>O>CNc1ccc(C(=O)O)cc1[N+](=O)[O-]",

        "CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>>CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21"

    ],

    dtype=object)

  >>> trans = RxnSplitTransformer(sep_reagent=True)

  >>> split_reactions = trans.transform_array(X=reactions, y=np.array([]), w=np.array([]), ids=np.array([]))

  >>> split_reactions

  (array([['CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1>C1CCOC1.[Cl-]',

           'CC(C)CC(=O)c1ccc(O)nc1'],

          ['CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1>O',

           'CNc1ccc(C(=O)O)cc1[N+](=O)[O-]'],

          ['CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>',

           'CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21']], dtype='<U51'), array([], dtype=float64), array([], dtype=float64), array([], dtype=float64))

  >>> # When mixed training is diabled.

  >>> trans_disable = RxnSplitTransformer(sep_reagent=False)

  >>> split_reactions = trans_disable.transform_array(X=reactions, y=np.array([]), w=np.array([]), ids=np.array([]))

  >>> split_reactions

  (array([['CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1.C1CCOC1.[Cl-]>',

           'CC(C)CC(=O)c1ccc(O)nc1'],

          ['CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1.O>',

           'CNc1ccc(C(=O)O)cc1[N+](=O)[O-]'],

          ['CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>',

           'CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21']], dtype='<U51'), array([], dtype=float64), array([], dtype=float64), array([], dtype=float64))

  Note

  Note

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