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asmd

atom

:atom: The hackable text editor

auto-gpt

An experimental open-source attempt to make GPT-4 fully autonomous.

autodock-gpu

AutoDock for GPUs and other accelerators

automated_md_analysis

avogadro-packmol-extension

An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.

avogadro-squared

Avogadro superbuild project, builds Avogadro dependencies and then Avogadro itself

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

awesome-compbio-chatgpt

An awesome repository of community-curated applications of ChatGPT and other LLMs im computational biology

awesome-python-chemistry

A curated list of Python packages related to chemistry

cheto

CheTo - Chemical Topic Modeling

electrostatics.github.io

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

exmol

Explainer for black box models that predict molecule properties

foyer

A package for atom-typing as well as applying and disseminating forcefields

freud

Powerful, efficient particle trajectory analysis in scientific Python.

gaussian-quick-output

Quickly convert large batches of data from Gaussian log files into searchable, indexed datasets.

gmxtools

tools for GROMACS

gopy

gromacs

gromacs git repository

ir-spectra

Code and examples to compute IR spectra from normal mode analysis

make-graphitics

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdanalysis_workshop

Workshop - Analysis of Molecular Dynamics Simulation Using Python

mdapackmol

MDAnalysis wrapper around Packmol

mdplot

MDplot: Visualise Molecular Dynamics

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

mordred

a molecular descriptor calculator

mordred-web

mordred web interface

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research