whataboutchem Goto Github PK

a_python_2d_qsar_model

Based on Support Vector Machines (SVM), Morgan's circular Fingerprints to predict PIC50 values

amlp

Approaching (Almost) Any Machine Learning Problem

chemobinder

chemoinformatics

Chemoinformatics projects

chemoinformatics-1

chemx

Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.

cheto

CheTo - Chemical Topic Modeling

code

Compilation of R and Python programming codes on the Data Professor YouTube channel.

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

descriptor-selection-for-predicting-interfacial-thermal-resistance-by-machine-learning-methods

estrogen-receptor-alpha-qsar

Repository of codes and data for Estrogen Receptor Alpha QSAR modeling

kallisto

Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches.

lib-invent

machine-leaning-in-examples

Contains notebooks which can explain machine learning problem on examples

machine-learning

machine-learning-1

Código Python, Jupyter Notebooks, archivos csv con ejemplos para los ejercicios del Blog aprendemachinelearning.com y del libro Aprende Machine Learning en Español

machine-learning-deep-learning-resources

Completely free access list of resources to learn machine learning and deep learning👨🏻‍💻🚀

mdbenchmark

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

mdqsar-imatinib

Scripts used to build the dataset used for the MD QSAR analysis.

ml-cookbook

Machine learning notebooks and code used for demonstration purposes

ml-multiclass-classification-with-gridsearchcv-and-10-fold-cross-validation

ML MultiClass Classification with GridSearchCV and 10 Fold Cross-Validation ( Regularised Logistic Regression, KNN, SVM,

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

molecular-descriptors

see README.md

molecular-mechanics-and-3d-descriptors

mordred

a molecular descriptor calculator

notebooks

Open Drug Discovery Toolkit (ODDT) Notebooks 101

oddt

Open Drug Discovery Toolkit

pharmacokinetic_prediction

Prediction of intravenous pharmacokinetic parameters, including fu, MRT, t1/2, VD and CL, by training on 1352 compounds.