isidroc/RDkitTutorial

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Python
Created about 10 years ago
Updated about 10 years ago

isidroc/RDkitTutorial

isidroc

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Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling

conformal

Conformal prediction in R

bioalerts

Derivation of structural alerts from bioactivity data sets

Jupyter Notebook

kekulescope

Code for KekuleScope

FingerprintCalculator

Morgan Fingerprint Calculator

QAFFP_regression

QAFFP for regression tasks

SOMcpp

SOM algorithm in C++

Current_Protocols_Cytotoxicity

Code to run Basic Protocol 2: Cytotoxicity Modeling