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conditions

A Data Package which is a database of public and private sources of information on health conditions related to clinical trials.

conformationalsampling

construct-selection

Automated construct selection using molecular simulation

cpdetect

Change Point detection

cragganmore

Cytochrome P450 YANK calculations

crank-legacy

cyp450-affinity

Experimental affinity data regarding Cytochrome P450 BM3 model system is organized under this repository.

ddr1_and_kinase_promiscuity_materials

Code and data for the paper 'What makes a kinase promiscuous for inhibitors?'.

decagon

Graph convolutional neural network for multirelational link prediction

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

deep-molecular-optimization

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

deep_learning_nlp

Keras Implementations of Deep Learning Architectures for NLP

deep_scaffold

deepbayes-2018

Seminars DeepBayes Summer School 2018

deepprotacs

deepwalk

DeepWalk - Deep Learning for Graphs

dgn

Implementation of Directional Graph Networks in PyTorch and DGL

diffdock

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

dihedral-scan

Compute dihedral scan in some molecule, such as to compare an MM force field to QM results.

dihedral_fragments

Generalised description of torsion (dihedral) fragments in a molecule.

dingo-pcs

DINGO-PCS (3D assembly of Individual Smotifs to Near-native Geometry as Orchestrated by PCSs)

dingo_noe_rdc

Heuristic algorithm for protein structure determination from minimal NMR restraints

dl4moleculargraph

Literature of deep learning for graphs in Chemistry and Biology

dopamine

Dopamine is a research framework for fast prototyping of reinforcement learning algorithms.

drylab-protocols

A set of standard tools for setting proteins and small molecules for molecular simulations.

duke-cbb-talk-2014-10-06

Slides from John Chodera's CBB talk at Duke University on 6 Oct 2014

dynamic

EchoNet-Dynamic is a deep learning model for assessing cardiac function in echocardiogram videos.

ensembler

Automated omics-scale protein modeling and simulation setup.

ensembler-manuscripts

Manuscript for Ensembler v1

ensembler2