Title: Generate Chemical Strings (SMILES) with the Inverse QSPR Model
Description: Generate chemical structures possibly satisfying desired properties
using the inverse QSPR model. It has three reference classes. ENgram is a class for learning the grammar
structure of existing chemical strings using an extended N-gram model. QSPRpred contains
a simple Bayes regression model to predict properties from structures. SmcChem is a class of the generator of
chemical strings from the Inverse-QSPR model. This class has ENgram and QSPRpred class objects inside.
The generator is implemented by the Sequential Monte Carlo sampler.
SystemRequirements: OpenBabel (>= 2.3.1) with headers.

Description: Autonomous generation of novel organic compounds with target physicochemical properties
initially constrained by the user. This package has the ambition to become an unavoidable tool in the innovation of novel
materials and/or drugs with specific target properties.
Imports: methods, glmnet (>= 2.0-5), kernlab (>= 0.9-25), ranger (>=
SystemRequirements: JAVA JDK 1.7 or higher for rcdk, OpenBabel (>=
Packaged: 2017-07-31 01:11:35 UTC; guillaumelambard

Title: Functions to Handle and Preprocess Infrared Spectra
Functions to import and handle infrared spectra (import from '.csv' and
Thermo Galactic's '.spc', baseline correction, binning, clipping,
interpolating, smoothing, averaging, adding, subtracting, dividing,
Imports: tidyr, dplyr, purrr, tibble, ggplot2, stringr, ChemoSpec (>=
rlang, methods, units, Rdpack, magrittr, stats, lifecycle,
Suggests: kableExtra, fda, knitr, rmarkdown, spelling
Author: Henning Teickner [aut, cre, cph]

Suggests: kableExtra, fda, knitr, rmarkdown, spelling, vctrs,

Maintainer: Manuel López-Ibáñez and Jérémie Dubois-Lacoste
Author: Manuel López-Ibáñez, Jérémie Dubois-Lacoste, Thomas Stützle,
Mauro Birattari, Eric Yuan and Prasanna Balaprakash
Description: Iterated racing for automatic algorithm configuration

Author: Manuel López-Ibáñez, Jérémie Dubois-Lacoste,
Thomas Stützle, Mauro Birattari, Eric Yuan and Prasanna Balaprakash