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genepool

Framework for writing evolutionary optimization algorithms in OCaml

genetic-expert-guided-learning

genmol

Molecular Structure Generation

genspir

Function to generate almost uniformly points on a sphere

geomol

get_conformations

generate molecular conformations

get_line

get line at index i from file f (a missing unix command); will crash early and loud if any problem on the contrary to awk

glosim

A Python package to compute similarities between molecules and structures

gmx_qk

gnina

A deep learning framework for molecular docking

gomc

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

gram-matrix-bench

Performance benchmark for Parmap and Parany

graph-based-molecular-synthesis

Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.

graphinvent

Graph neural networks for molecular design.

grenier

Misc algorithms in OCaml (HyperLogLog, jump consistent hashing)

gromacs

Mirror of https://gitlab.com/gromacs/gromacs.git

group-selfies

gruenifai

Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space

gtm-generativetopographicmapping

GTM (Generative Topographic Mapping)

guacamol

Benchmarks for generative chemistry

guacamol_baselines

Baselines models for GuacaMol benchmarks

guidemol

GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit

gypsum_dl

mirror of https://git.durrantlab.pitt.edu/jdurrant/gypsum_dl/

hack-parallel

The core parallel and shared memory library used by Hack, Flow, and Pyre

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

homebrew

:beer: The missing package manager for OS X.

homebrew-cask

A CLI workflow for the administration of Mac applications distributed as binaries

homebrew-core

🍻 Default formulae for the missing package manager for macOS

homebrew-rdkit

Homebrew formula for rdkit

hooglebackend