PropPred_pack_211028 released

PropPred_pack can be used to predict the physical properties of low molecular weight compounds. The physical properties that can be predicted are membrane permeation rate (LogPapp), water-octanol distribution coefficient (LogD), water-octanol partition coefficient (LogP), acid dissociation constant (pKa), and water solubility (LogS). As input for the molecular files of small compounds used for prediction, mol2 files and files describing SMILES are supported.

In this package, you can perform the following processes.
(1) Coordinate information generation for small molecule compounds with steric structure construction, structure optimization,  addition of hydrogen atoms, and partial charge addition
(2) Creation of molecular descriptors
(3) Prediction calculation

PropPred_pack can also perform only the processes (1) and (2) above.