getRT.smile: Calculate the Retention Time from a smiles entry

In PaoloBnn/Retip: Retention Time Prediction for Metabolomics

Calculate the Retention Time from a smiles entry

Description

Calculate the Retention Time from a smiles entry

Usage

getRT.smile(
  smile = "O=C(O)C(NC(=O)C(N)C)CC(C)C",
  training,
  model = model,
  cesc = cesc
)

Arguments

smile	A SMILE code
training	A training dataset with calculated Chemical Descriptors used in the model
model	A previusly computed model, like Xgboost, Keras etc
cesc	A model for center and scale data calculated with cesc function

Value

Returns the Retention Time prediction in minutes

Examples

smi <- "O=C2C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C=C(O)C2=3)=CC4=CC(O)=C(O)C(O)=C4"
getRT.smile(smile=smi,training,model=model_xgb)

PaoloBnn/Retip documentation built on June 8, 2024, 6:19 a.m.