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: 19 Dec 2024

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: 12 Nov 2024

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: 08 Nov 2024

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: 15 Dec 2024

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: 17 Dec 2024

https://github.com/keiserlab/e3fp

3D molecular fingerprints

3d cheminformatics e3fp fingerprint molecular python

Last synced: 15 Dec 2024

https://github.com/ccsb-scripps/illustrate

Biomolecular Illustration Tool

biomolecule-biophysics graphics illustrative molecular rendering

Last synced: 29 Nov 2024

https://github.com/ZJU-Fangyin/KCL

Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]

knowledge-graph molecular mpnn-model

Last synced: 28 Nov 2024

https://github.com/lmdu/dockey

an integrated tool for molecular docking and virtual screening

docking ligand molecular molecule receptor

Last synced: 18 Dec 2024

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: 14 Dec 2024

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: 14 Oct 2024

https://github.com/pritampanda15/molecular-dynamics

Self explained tutorial for molecular dynamics simulation using gromacs

charmm complex dynamics entropy freeenergy hpc hpc-clusters lipidbilayer molecular pca proteinligand simulation

Last synced: 28 Nov 2024

https://github.com/keiserlab/e3fp-paper

3D molecular fingerprints (E3FP) paper repo

3d cheminformatics e3fp fingerprint molecular paper python

Last synced: 18 Nov 2024

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: 09 Nov 2024

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: 03 Dec 2024

https://github.com/zakodium-oss/react-mf

A React component to display molecular formulas

formula hacktoberfest molecular reactjs

Last synced: 23 Nov 2024

https://github.com/nomeyho/molecular-formula-parser

Molecular formula parser for Java

formula java molecular molecule parser

Last synced: 17 Dec 2024

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: 14 Dec 2024

https://github.com/corredd/mesoscope

WebSite for creation and curation of "recipe" describing cellular landscape at the molecular level

bioinformatics molecular

Last synced: 14 Nov 2024

https://github.com/mooerslab/pymolrc

Blaine's pymolrc file, the configuration file for the molecular graphics program.

molecular molecular-graphics pymol pymolrc

Last synced: 14 Dec 2024

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: 11 Oct 2024

https://github.com/nawtrey/c6h6_n2_md

MD simulation of C6H6 (benzene) and N2 (nitrogen), by hand.

dynamics molecular science

Last synced: 10 Nov 2024