katie-bw

gnn-model-explainer

gnn explainer

GNNExplainer-Tutorial

pytorch-grad-cam

Advanced AI Explainability for computer vision. Support for CNNs, Vision Transformers, Classification, Object detection, Segmentation, Image similarity and more.

mol_ga

Simple, lightweight package for genetic algorithms on molecules

augmented_memory

Augmented Memory and Beam Enumeration implementation

MolVS

Molecule Validation and Standardization

mmpdb

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

PIDGINv3

Protein target prediction using random forests and reliability-density neighbourhood analysis

standardiser

Molecular standardisation tool

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

kmeans

K-means clustering

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

exmol

Explainer for black box models that predict molecule properties

Cheminformatics-Teaching-Material

Resources, Code, and Other things I use to teach Cheminformatics.

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research