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keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

kinase-cpi-reanalysis

Reanalysis of Hie et al. using uncertainty paper

machine-learning-for-proteins

Listing of papers about machine learning for proteins.

map4

The MinHashed Atom Pair fingerprint of radius 2

massquerylanguage_documentation

mat

The official implementation of the Molecule Attention Transformer.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

mendeleev

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

ml-substrate-scope

Machine learning script and supporting information and for predicting enzyme substrate scope

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

moldiscovery

moleculenet

Moleculenet.ai Datasets And Splits

molpher-lib

C++/Python Library for Systematic Chemical Space Exploration

molr

Chemical-Reaction-Aware Molecule Representation Learning

moltrans

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)

monn

MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

ms2deepscore

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity

msa

Modular BioJS compoment for a multiple sequence alignment

neuralforcefield

Neural Network Force Field based on PyTorch

neurips19-graph-protein-design

Generative Models for Graph-Based Protein Design

nglview

Jupyter widget to interactively view molecular structures and trajectories

nn4dms

Neural networks for deep mutational scanning data

nri-md

Neural relational inference for molecular dynamics simulations

nvidia-docker

Build and run Docker containers leveraging NVIDIA GPUs

onionnet

A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction

openfmo

GPU-acclelerated OpenFMO source code, including RHF-skeleton program (Released Version 1.0)

opennmt-py

papers_for_protein_design_using_dl

List of papers about Proteins Design using Deep Learning

pdnet

PDNET: A fully open-source framework for deep learning protein real-valued distances