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d2

Speed virtual screening by 50X

datawarrior

Interactive data analysis and visualisation with chemical intelligence

ddgscan

Scripts and facilities for in-silico mutagenesis with FoldX, Rosetta and ABAUCS1/2

deepchem

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

deepqm

dgsol

diffsbdd

A Euclidean diffusion model for structure-based drug design.

download_chembl

download active ligands associated with a protein target from ChEMBL using web services API

dynophores

Dynamic pharmacophore modeling of molecular interactions

earomatic

Analysis of aromatic interactions in protein-ligand complexes

edm-dock

elekit2

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

ensmallen

A header-only C++ library for numerical optimization --

episol

The Expanded Package for IET Solvation

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

espaloma_charge

Standalone charge assignment from Espaloma framework.

evobind

In silico directed evolution of peptide binders with AlphaFold

febiss

Tool to ease GIST analysis and display and select FEBISS waters

fegrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow

fesetup

FESetup for automation of alchemical free energy simulation

fragment_generation

fresco

geaxdock_gpu

genie

De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds

geometric

Geometry optimization code that includes the TRIC coordinate system

gget

🧬 gget enables efficient querying of genomic databases, such as Ensembl, UniProt, NCBI, directly into a Python or terminal programming environment. It was designed to support genomic data analysis.

ghoat.py

The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.

gist-post-processing

Stable release public github repository for Gist-Post-Processing, a codebase designed to assist users in evaluating gist quantities or .dx maps in general

glycotorch-vina

gnina

A deep learning framework for molecular docking