SNWBRS

mols2grid

Interactive molecule viewer for 2D structures

Adv_Fin_ML_Exercises

Experimental solutions to selected exercises from the book [Advances in Financial Machine Learning by Marcos Lopez De Prado]

blackbox

A Python module for parallel optimization of expensive black-box functions

aizynthfinder

A tool for retrosynthetic planning

graphein

Protein Graph Library

mordred

a molecular descriptor calculator

spleeter

Deezer source separation library including pretrained models.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

onnx

Open standard for machine learning interoperability

PubChemPy

Python wrapper for the PubChem PUG REST API.

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

selfies

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

Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

interpret

Fit interpretable models. Explain blackbox machine learning.

botorch

Bayesian optimization in PyTorch

AnimalAI-Olympics

Code repository for the Animal AI Olympics competition

Autoencoder

Convolutional Autoencoder with SetNet in PyTorch

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

tqdm

:zap: A Fast, Extensible Progress Bar for Python and CLI

MolVS

Molecule Validation and Standardization

ligdream

Novel molecules from a reference shape!

suppa-tests

Aggregatibacter_interactions

masters project

motif_scan

Python script for scanning RNA-binding protein motifs

miha-skalic.github.io

chromozoom

ChromoZoom is a fast, fluid web-based genome browser

rothlabscripting

Various Notebooks and Stuff

ITEKA

Software for enzyme kinetics data fitting

htmd

High throughput molecular dynamics simulations

Y8M

Solution to the Kaggle's competition Google Cloud & YouTube-8M Video Understanding Challenge