Protonation and Partitioning

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Returns the isoelectric point value.



Returns the octanol/water partition coefficient, which is used in QSAR analysis and rational drug design as a measure of molecular hydrophobicity. The calculation method is based on the publication of Viswanadhan et al. The logP value of a molecule is composed of the increment values of its atoms. Though, logP is generally calculated for the neutral molecule forms only, this function is able to handle ionic species as well, owing to the improved algorithm.



Returns the number of microspecies.



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