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ilearnplus

iLearnPlus is the first machine-learning platform with both graphical- and web-based user interface that enables the construction of automated machine-learning pipelines for computational analysis and predictions using nucleic acid and protein sequences.

ketcher

Web-based molecule sketcher

kinometree

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

litemol

A library/plugin for handling 3D structural molecular data (not only) in the browser.

megamolbart

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES

molencoder

Molecular AutoEncoder in PyTorch

molfeat

molfeat - the hub for all your molecular featurizers

molformer

Repository for MolFormer

molgpt

mol_grid

Small library for conversion of pdb files into numpy grids

mordred

a molecular descriptor calculator

multi_gpu_training

nglview

Jupyter widget to interactively view molecular structures and trajectories

nightingale

Data visualisation web components for the life sciences.

nucleotide-transformer

🧬 Nucleotide Transformer: Building and Evaluating Robust Foundation Models for Human Genomics

oddt

Open Drug Discovery Toolkit

omicsintegrator2

Prize-Collecting Steiner Forests for Interactomes

p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

pipelines

Containerised components for cheminformatics and computational chemistry

plantdisulfides

Annotating cysteines part of disulfides and metal binding sites in AlphaFold2 predictions

pocavedt

Source code for the paper: Daberdaku S. 2019. Identification of protein pockets and cavities by Euclidean Distance Transform. PeerJ Preprints 7:e27314v2 https://doi.org/10.7287/peerj.preprints.27314v2

polygon

POLYGON VAE For de novo Polypharmacology

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

proteoviz

Interactive tool for Phosphoproteomics

prottrans

ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.

pymol-script-repo

Collected scripts for Pymol

pytorch_multi_input_example

Multi-Input Deep Neural Networks with PyTorch-Lightning - Combine Image and Tabular Data

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

quickomics

Quickomics: exploring omics data in an intuitive, interactive and informative manner