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dipole-prediction

dipole_dipole

dipolemomentprediction

Implementation of a random forest to predict dipole moments for organic molecules

dipolemoments

dippol

Program calculating dipole moments and polarizabilities based on atomic positions

dippol_delta

Script calculating the delta of the dipole moments / polarizabilities from the dippol code

discat

A Variational Autoencoder paired with a Quantitative Structure Activity Relationship model to generate catalytic molecules while optimizing the binding energy value for the artificial nitrogen fixation reaction

dissociation-constants

This repository includes pKa data digitized and curated from reference books published by IUPAC.

dissolve_me

Polymers and organic solvents solubility predictor

distancematrixgpu

GPU accelerated distance matrix calculation

distances

R package with tools for distance metrics

distr6

R6 object-oriented interface for probability distributions.

distributional

Vectorised distributions for R

distributions3

Probability Distributions as S3 Objects

diversedrl

diverseselector

Methods for selecting diverse (molecular) database.

divgan

A approach for improve the diversity of molecular graph generation based on generative adversarial network

dl-project---predicting-solubility

This is a personal project on predicting solubility using Neural Network

dl4chem-mgm

dl4moleculargraph

Literature of deep learning for graphs in Chemistry and Biology

dl_in_vs_review

Deep learning in virtual screening, a review

dl_molecules

dl_quantmap

Deep learning implementation of quantmap method

dla-ranker

Deep Local Analysis evaluates protein docking conformations with Locally oriented Cubes

dlfg

Deep Learning Fragment Generator

dligand2

dlscore

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity

dltk

Deep Learning Toolkit for Medical Image Analysis

dm

Working with relational data models in R

dmol-book

Deep learning for molecules and materials book