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deep-learning-with-r-notebooks

R notebooks for the code samples of the book "Deep Learning with R"

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

deepchem-playground

some scripts using deepchem

deepfmpo

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

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

delinker

denoptim

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

dgl-lifesci

Python package for graph neural networks in chemistry and biology

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

diffnet

diffusionproteinligand

dimorphite_dl

Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

diskuv-ocaml

mirror of https://gitlab.com/diskuv/diskuv-ocaml.git

distributed

Library to provide Erlang style distributed computations. This library is inspired by Cloud Haskell.

docking-files

docking-scripts

dokeysto

The dumb OCaml key-value store

dolog

A dumb OCaml logger

drmlkrr

dude_rename_example

bash scripting example

dune-deps

Show the internal dependencies in your OCaml/Reason/Dune project

durandal

Entropy-accelerated exact clustering of protein decoys (PDB files).

durandal_qcp

Durandal exact clustering for protein decoys using QCP RMSD

ecif

Extended Connectivity Interaction Features

edtsurf

mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/

efgs

A simple molecule fragmentation method.

elekit

EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.