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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

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.

elekit2

EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

enlighten2

Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems

espsim

Scoring of shape and ESP similarity with RDKit

esynth

Graph-Based Molecular Synthesis

et_score

A scoring function based on Extra Trees algorithm for predicting ligand-protein binding affinity

etoxpred

euler-lib

an arithmetic library for OCaml’s standard integers

evomol

Evolutionary algorithm for molecular properties optimization

exmol

Explainer for black box models that predict molecule properties

extract_reaction_template

extunix

Thin OCaml bindings to various low-level system APIs which are not covered by Unix module

faiss

A library for efficient similarity search and clustering of dense vectors.