predict.Product: Predict reaction products of specified reactions with a...
In PengGroup/indoortransformer: Predict Indoor Transformation Products
View source: R/predictReactionProducts.R
predict.Product R Documentation
Predict reaction products of specified reactions with a single molecule.
Description
Predict reaction products of specified reactions with a single molecule.
Usage
## S3 method for class 'Product'
predict(cmpd, grp, rxnList, rxnSave, savePoint)
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.
savePoint
Single-element logical vector. Allows for different reactions at the same reaction site within recursivePredict().
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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View source: R/predictReactionProducts.R
| predict.Product | R Documentation |
Predict reaction products of specified reactions with a single molecule.
Description
Predict reaction products of specified reactions with a single molecule.
Usage
## S3 method for class 'Product' predict(cmpd, grp, rxnList, rxnSave, savePoint)
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. |
savePoint |
Single-element logical vector. Allows for different reactions at the same reaction site within recursivePredict(). |
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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