MolProp

Contents:

Introduction
Single Model Training
K-Fold Cross Validation
Ensemble Training

MolProp:

molprop
tests

MolProp

molprop
molprop.utils
molprop.utils.mol_features
molprop.utils.mol_features.MixDescriptorCalculator
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molprop.utils.mol_features.MixDescriptorCalculator

class molprop.utils.mol_features.MixDescriptorCalculator(descriptor_list)

Bases: DescriptorCalculator

Methods

__init__

calc

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© Copyright 2022, Jan G. Rittig, Malte Frank, Moritz Wedemeyer.

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