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iqspr (version 1.0)
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.