predict.Frag: Predict fragments from specified reaction events on a single...
In PengGroup/indoortransformer: Predict Indoor Transformation Products
predict.Frag R Documentation
Predict fragments from specified reaction events on a single molecule.
Description
Predict fragments from specified reaction events on a single molecule.
Usage
## S3 method for class 'Frag'
predict(cmpd, grp, rxnList, rxnSave)
Arguments
cmpd
SMILES string representing a single molecule.
grp
Single-element named character vector containing a functional group. Name represents atom indices. Output of smartBonds().
rxnList
Character vector of allowed reaction types.
rxnSave
Character vector containing saved reactions preceding this one in sequence.
Value
Returns a one-line tibble containing: reaction sequence up to this point, product molecule (in SMILES format), and the current value of savePoint (TRUE or FALSE).
PengGroup/indoortransformer documentation built on May 21, 2022, 12:05 a.m.
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| predict.Frag | R Documentation |
Predict fragments from specified reaction events on a single molecule.
Description
Predict fragments from specified reaction events on a single molecule.
Usage
## S3 method for class 'Frag' predict(cmpd, grp, rxnList, rxnSave)
Arguments
cmpd |
SMILES string representing a single molecule. |
grp |
Single-element named character vector containing a functional group. Name represents atom indices. Output of smartBonds(). |
rxnList |
Character vector of allowed reaction types. |
rxnSave |
Character vector containing saved reactions preceding this one in sequence. |
Value
Returns a one-line tibble containing: reaction sequence up to this point, product molecule (in SMILES format), and the current value of savePoint (TRUE or FALSE).
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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