trans.Products: Predict indoor transformation products of organophosphorus...
In PengGroup/indoortransformer: Predict Indoor Transformation Products
View source: R/transProducts.R
trans.Products R Documentation
Predict indoor transformation products of organophosphorus compounds (OPCs).
Description
Predict indoor transformation products of organophosphorus compounds (OPCs).
Usage
trans.Products(smilesList)
Arguments
smilesList
Input character vector of organophosphorus compounds. Must be in SMILES (Simplified Molecular Input Line Entry Specification) format.
Value
A tibble containing precursor SMILES, product SMILES, list of sequential transformations, product ID#, exact product mass, calculated logP values, and predicted positive/negative fragment m/z for organophosphate ester products.
Examples
## Not run:
x <- c("CO[P](=S)(OC)Oc1ccc(cc1)[S](=O)(=O)N(C)C","CO[P](=O)(OC)OC=C(Cl)Cl")
results <- trans.Products(x)
## End(Not run)
PengGroup/indoortransformer documentation built on May 21, 2022, 12:05 a.m.
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View source: R/transProducts.R
| trans.Products | R Documentation |
Predict indoor transformation products of organophosphorus compounds (OPCs).
Description
Predict indoor transformation products of organophosphorus compounds (OPCs).
Usage
trans.Products(smilesList)
Arguments
smilesList |
Input character vector of organophosphorus compounds. Must be in SMILES (Simplified Molecular Input Line Entry Specification) format. |
Value
A tibble containing precursor SMILES, product SMILES, list of sequential transformations, product ID#, exact product mass, calculated logP values, and predicted positive/negative fragment m/z for organophosphate ester products.
Examples
## Not run:
x <- c("CO[P](=S)(OC)Oc1ccc(cc1)[S](=O)(=O)N(C)C","CO[P](=O)(OC)OC=C(Cl)Cl")
results <- trans.Products(x)
## End(Not run)
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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