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3d-mil-qsar

Python source code for 3D/MI/QSAR models

acidbase

Supporting Data for Acid-Base Paper

acs_spring_2019_acid_base

active_learning_tutorials

In process work on active learning tutorials

antibiotic

Reproducing results from "A Deep Learning Approach to Antibiotic Discovery"

az_colab

Collaboration with David

benchmark_gp

Benchmarking Gaussian Process Regression on the MoleculeACE dataset

benchmark_map4

Benchmarking the MAP4 fingerprint in regression models

benchmarking_benchmarks

Benchmarking the benchmarks

beyond_lipinski

Looking at drug properties over time

cadd_grc_2013

Code from my GRC talk and the subsequent hands-on session

cadd_grc_2019

Slides from my 2019 CADD GRC Talk

casp

Utilities for CASP

chem_tutorial

chembl_sim

ChEMBL Similarity Search

cheminformaticsbook

These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models"

clusterama

compare_regression

Tools for comparing regression models

comparing_classifiers

Some ideas on methods for comparing classification models

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

datafiles

dataviz-acs-fall-2015

Code to accompany my talk "Integrating data visualization into the drug discovery workflow" at ACS Boston 2015

deepchem

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

deeplearninglifesciences

Example code from the book "Deep Learning for the Life Sciences"

delta_learning

delta_learning_lgbm_comparison

Comparing traditional and delta learning with LightGBM

dissecting_hype

Code to accompany my blog post "Dissecting the Hype With Cheminformatics"

drug_like

Comparing methods for identifying drug-like molecules

efmc

Code to accompany "Practical Cheminformatics With Open Source Software"

escher

Code for assigning molecular symmetry