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acdk

COM wrapper for NCDK

autodock-gpu

AutoDock for GPUs and other accelerators

autodock-vina

AutoDock Vina

azure-docs

Open source documentation of Microsoft Azure

build-rdkit

RDKit .NET wrapper for Windows/Linux.

cdk

The Chemistry Development Kit

cdk-build-util

Collection of auxiliary developer utilities used by the Chemistry Development Kit.

cftoolbox

Import RTF and SDF of SciFinder output and create ChemFinder database

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

chemformatter

Chemical formatter for Microsoft Office

cntk

Microsoft Cognitive Toolkit (CNTK), an open source deep-learning toolkit

concatpdf

PDF concatenation tool

crem

CReM: chemically reasonable mutations framework

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepchem

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

deeprmsd-vina_optimization

DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

docs.microsoft.com-nuget.ja-jp

Documentation repo for NuGet localized for ja-jp language-culture

dotnet-api-docs.ja-jp

graphbp

Official implementation of "Generating 3D Molecules for Target Protein Binding"

graphormer

Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.

gruenifai

Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space

ikvm8

infrag

jupyter_dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

kazuyaujihara.github.io

kmol

kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.

knime-python

KNIME Python Integration

meeko

Interfacing RDKit and AutoDock

mol-cycle-gan

Mol-CycleGAN - a generative model for molecular optimization