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.
| Version: | 1.1 |
| Depends: | R (≥ 2.10), rcdk |
| Imports: | methods |
| Suggests: | testthat |
| Published: | 2017-04-24 |
| Author: | Hisaki Ikebata |
| Maintainer: | Ryo Yoshida <yoshidar at ism.ac.jp> |
| License: | Artistic-2.0 |
| NeedsCompilation: | no |
| SystemRequirements: | OpenBabel (>= 2.3.1) with headers. http://openbabel.org |
| CRAN checks: | iqspr results |
| Reference manual: | iqspr.pdf |
| Package source: | iqspr_1.1.tar.gz |
| Windows binaries: | r-devel: iqspr_1.1.zip, r-release: iqspr_1.1.zip, r-oldrel: iqspr_1.1.zip |
| OS X El Capitan binaries: | r-release: iqspr_1.1.tgz |
| OS X Mavericks binaries: | r-oldrel: not available |
| Old sources: | iqspr archive |
Please use the canonical form https://CRAN.R-project.org/package=iqspr to link to this page.