Projects in Awesome Lists tagged with molecular
A curated list of projects in awesome lists tagged with molecular .
https://github.com/bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
biochemistry blender blender-addon geometry-nodes molecular molecular-dynamics molecular-graphics molecular-modeling molecule pdb protein protein-data-bank protein-structure protein-visualization proteins sciart structural-biology visualisation
Last synced: 14 May 2025
https://github.com/BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
biochemistry blender blender-addon geometry-nodes molecular molecular-dynamics molecular-graphics molecular-modeling molecule pdb protein protein-data-bank protein-structure protein-visualization proteins sciart structural-biology visualisation
Last synced: 01 May 2025
https://github.com/Omnistac/zedux
:zap: A Molecular State Engine for React
atom atomic dependency-injection extensible flexible graph molecular powerful react state state-management zero-configuration
Last synced: 16 Apr 2025
https://github.com/simongravelle/lammps-input-files
LAMMPS inputs and data files
all-atoms atomic graphene inputs ions lammps lammps-input molecular molecular-dynamics octave polymer python scripts simulation soft-matter water
Last synced: 13 Oct 2025
https://github.com/napoles-uach/stmol
This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.
molecular protein-structure streamlit visualization
Last synced: 09 Apr 2025
https://github.com/keiserlab/e3fp
3D molecular fingerprints
3d cheminformatics e3fp fingerprint molecular python
Last synced: 16 May 2025
https://github.com/ccsb-scripps/illustrate
Biomolecular Illustration Tool
biomolecule-biophysics graphics illustrative molecular rendering
Last synced: 18 Oct 2025
https://github.com/Fangyinfff/KCL
Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
knowledge-graph molecular mpnn-model
Last synced: 21 Jul 2025
https://github.com/pritampanda15/pandadock
PandaDock: A Physics-Based Molecular Docking using Python
docking docking-application flexible gpu molecular physics residues
Last synced: 22 Jun 2025
https://github.com/mooerslab/jupyterlabpymolpysnips
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
biomolecular dna-structure grayscale jupyter jupyter-notebook jupyterlab ligand literate-programming mmcif moleclar-graphics molecular molecular-representation notebook pdb protein-structure python ribbon-diagram rna-structure snippets
Last synced: 08 May 2025
https://github.com/pritampanda15/molecular-dynamics
Self explained tutorial for molecular dynamics simulation using gromacs
charmm complex dynamics freeenergy hpc hpc-clusters lipidbilayer molecular molecular-dynamics molecular-dynamics-simulation molecular-mechanics molecular-simulation pca proteinligand simulation
Last synced: 15 Apr 2025
https://github.com/xxjwxc/gofal
fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算
denominator fractional math molecular operation
Last synced: 29 Jul 2025
https://github.com/thunderpoot/cliptoe
Command Line Interactive Periodic Table of Elements in multiple languages
atoms-in-molecules calculator chemistry color colors colour colours command-line command-line-tool education educational golang molecular molecule periodic-elements periodic-table periodic-table-of-elements perl python telebasic
Last synced: 19 Apr 2025
https://github.com/peptoneltd/nerfax
An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
dynamics jax molecular numerical proteins simulations
Last synced: 12 May 2025
https://github.com/keiserlab/e3fp-paper
3D molecular fingerprints (E3FP) paper repo
3d cheminformatics e3fp fingerprint molecular paper python
Last synced: 12 May 2025
https://github.com/jjgoings/wham
Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at
dynamics free-energies mbar molecular pmf reaction-coordinate statistics weighted-histogram-analysis
Last synced: 29 Jul 2025
https://github.com/mooerslab/colabpymolpysnips
Library of PyMOL Python snippets for Google Colab.
biomolecular-structure ca-trace code-fragments code-snippets colab colab-notebook drug-molecules grayscale ligand-binding-sites literate-programming molecular molecular-graphics molecular-surface notebook protein protein-structure pymol python ribbon-diagrams
Last synced: 04 Oct 2025
https://github.com/zakodium-oss/react-mf
A React component to display molecular formulas
formula hacktoberfest molecular reactjs
Last synced: 15 Jul 2025
https://github.com/mooerslab/pymolrc
Blaine's pymolrc file, the configuration file for the molecular graphics program.
molecular molecular-graphics pymol pymolrc
Last synced: 11 Sep 2025
https://github.com/jkrajniak/polydispers-lj-generator
A tool for generating polydisperse polymer systems for LAMMPS simulations
Last synced: 24 Aug 2025
https://github.com/corredd/mesoscope
WebSite for creation and curation of "recipe" describing cellular landscape at the molecular level
Last synced: 03 Mar 2025
https://github.com/lsdch/biome
Biodiversity and Occurrences for Molecular Ecology
biodiversity conservation database ecology lims molecular occurrences platform taxonomy
Last synced: 15 Jul 2025
https://github.com/nithink-142/molecular-microservice
exploring molecularjs.
Last synced: 28 Dec 2025
https://github.com/mikaelfangel/crn-plus-plus
👩🏻🔬 Implementation of the molecular programming language CRN++
biology chemical-reactions compiler crn crn-simulator interpreter molecular plotting programming-language simulator
Last synced: 26 Oct 2025
https://github.com/nawtrey/c6h6_n2_md
MD simulation of C6H6 (benzene) and N2 (nitrogen), by hand.
Last synced: 24 Feb 2025
https://github.com/sourceduty/molecular_automation
🧬 Use molecules as building blocks to create automated systems that operate at the nanoscale.
ai artificial-intelligence computer-science cooncepts customgpt gpt gpt-store gpts molecular molecular-automation molecular-concept molecular-modeling molecular-robotics molecular-science molecules nanofabrication nanoscale science supramolecular-chemistry theory
Last synced: 08 Aug 2025
https://github.com/sunghunbae/desmondtools
Tools for Schrodinger Desmond
desmond dynamics molecular multisim schrodinger
Last synced: 03 Jan 2026
https://github.com/quantori/chem-query-platform
Chemical Query Platform (CQP) is an open-source framework designed for indexing and searching within cheminformatics applications (molecules & reactions)
akka akka-actors akka-cluster akka-streams chemical-structure-search cheminformatics molecular molecular-search open-source reaction-search scalability
Last synced: 25 Dec 2025
