iqspr: Generate Chemical Strings (SMILES) with the Inverse QSPR Model

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.

AuthorHisaki Ikebata
Date of publication2016-05-21 12:07:40
MaintainerHisaki Ikebata <ikebata.hisaki@ism.ac.jp>
LicenseArtistic-2.0
Version1.0

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