molecular

There are 15 repositories under molecular topic.

MolecularNodes
BradyAJohnston / MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
blender biochemistry geometry-nodes protein protein-structure protein-visualization sciart visualisation structural-biology blender-addon protein-data-bank molecule proteins pdb molecular-modeling molecular molecular-graphics molecular-dynamics
Language:Python 984
zedux
Omnistac / zedux
:zap: A Molecular State Engine for React
atom atomic dependency-injection extensible flexible graph molecular powerful react state state-management zero-configuration
Language:TypeScript 423
lammps-input-files
simongravelle / lammps-input-files
LAMMPS inputs and data files
lammps molecular-dynamics inputs scripts python octave graphene ions all-atoms atomic molecular simulation polymer soft-matter water lammps-input
249
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
Language:Python 198
keiserlab / e3fp
3D molecular fingerprints
3d molecular fingerprint cheminformatics python e3fp
Language:Python 127
ccsb-scripps / Illustrate
Biomolecular Illustration Tool
graphics illustrative molecular rendering biomolecule-biophysics
Language:Fortran 115
Fangyinfff / KCL
Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
knowledge-graph molecular mpnn-model
Language:Python 89
paiardin / DockingPie
A Consensus Docking Plugin for PyMOL
molecular-modeling pymol pymol-extension pymol-plugin ligand molecular molecular-docking molecular-dynamics
Language:Python 69
UnityMol-Releases
LBT-CNRS / UnityMol-Releases
Official github repository of public UnityMol source code releases -- more details at http://unitymol.sourceforge.net
molecular unity viewer vr
Language:C# 63
aquariumbio / aquarium
The Aquarium Lab Operating System
molecular biology lab protocols lims
Language:Ruby 61
lmdu / dockey
an integrated tool for molecular docking and virtual screening
docking ligand molecular molecule receptor
Language:Python 60
affjljoo3581 / Samsung-AI-Challenge-for-Scientific-Discovery
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
competition pytorch transformer molecular pubchem pubchemqc pytorch-lightning wandb deep-learning molecular-property-prediction dacon samsung molecular-structures deberta
Language:Python 54
numgrid
dftlibs / numgrid
Numerical integration grid for molecules.
dft grid integration molecular python-interface
Language:Rust 49
MooersLab / jupyterlabpymolpysnips
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
jupyter jupyter-notebook jupyterlab notebook python snippets grayscale ribbon-diagram protein-structure rna-structure dna-structure molecular-representation literate-programming moleclar-graphics pdb mmcif ligand biomolecular molecular
Language:HTML 24
pritampanda15 / Molecular-Dynamics
Self explained tutorial for molecular dynamics simulation using gromacs
charmm complex dynamics freeenergy hpc hpc-clusters molecular pca simulation lipidbilayer proteinligand molecular-dynamics molecular-dynamics-simulation molecular-mechanics molecular-simulation
Language:Shell 21
xxjwxc / gofal
fractional api base on golang . golang math tools fractional molecular denominator 分数计算分子分母运算
fractional molecular denominator operation math
Language:Go 19
cliptoe
thunderpoot / cliptoe
Command Line Interactive Periodic Table of Elements in multiple languages
chemistry command-line command-line-tool colours colour color colors educational education atoms-in-molecules perl molecule molecular periodic-table periodic-table-of-elements periodic-elements calculator python golang telebasic
Language:BASIC 17
keiserlab / e3fp-paper
3D molecular fingerprints (E3FP) paper repo
3d molecular fingerprint cheminformatics python e3fp paper
Language:Python 15
PeptoneLtd / nerfax
An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
dynamics molecular proteins jax numerical simulations
Language:Jupyter Notebook 15
edahelsinki / xiplot
Web-first Visualisation platform for Multidimensional Data
dash plot plotly brushing molecular multidimensional visualization python
Language:Python 14
manny405 / mcse
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
polymorph polymorphism molecular crystals rmsd crystallography dft machine-learning molecular-crystals analysis generation python
Language:Python 14
AU-PSL / demon_simulation_code
2D molecular dynamics simulation of dust in dusty plasmas
dusty dynamics fits md molecular plasma research
Language:C++ 11
bio-phys / capriqorn
Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN
python science saxs waxs molecular dynamics simulations
Language:Python 10
Erastova-group / Biochar_MolecularModels
Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars
biochar database molecular molecular-dynamics molecular-structures simulation
Language:Jupyter Notebook 7
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
reaction-coordinate weighted-histogram-analysis free-energies pmf mbar molecular dynamics statistics
Language:Python 7
manny405 / PyMoVE
Library and utilities for training volume estimation models with PyMoVE.
analysis crystals dft machine-learning marching-cubes molecular molecular-crystals molecules polymorph protein python solvent-accessible-surface-area
Language:Python 6
zakodium-oss / react-mf
A React component to display molecular formulas
formula hacktoberfest molecular reactjs
Language:TypeScript 6
4ndrecarvalho / SILVIA
Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
dynamics forcefield gromacs martini molecular reative silica simulation
Language:Python 5
MooersLab / colabpymolpysnips
Library of PyMOL Python snippets for Google Colab.
colab-notebook notebook pymol protein protein-structure colab literate-programming python molecular biomolecular-structure code-fragments code-snippets ribbon-diagrams grayscale ca-trace molecular-surface drug-molecules ligand-binding-sites molecular-graphics
Language:Jupyter Notebook 5
mungowz / AUDO4RIAS
Software to prepare input for docking, perform docking and molecular analysis
customtkinter molecular python tkinter-python
Language:Python 5
Graphical-EDMD
Syrocco / Graphical-EDMD
Event Driven Molecular Dynamics Simulation
collision-detection dynamics graphics molecular performance physics-2d physics-simulation
Language:C 5
Huanle / Symbiodinium-genome-scan-for-positive-selection
scripts, commands used for positive selection analysis of Symbiodinium genome and dinoflagellate transcriptomes
molecular evolution
Language:Perl 4
Nomeyho / molecular-formula-parser
Molecular formula parser for Java
java molecule parser molecular formula
Language:Java 4
qLSLab / ExTaxsI
Extaxsi is a bioinformatic library aimed to elaborate and visualize molecular and taxonomic informations.
bioinformatics ecology visualization molecular-biology molecular data taxonomic-classifications taxonomy-database taxonomy python taxonomy-management
Language:HTML 4
xxxmonsterxxx / DeepVision
3D addon for TWOe (without GLU)
3d molecular opengl twoe visualisator
Language:C++ 4
tillsiebenmorgen / RS-REMD_tutorial
This is a tutorial to perform the lennard-jones parameter scaling for rs-remd (repulsive scaling remd) simulations for the amber package.
repulsive scaling tutorial molecular dynamics free energy of binding simulation rs-remd amber python lennard-jones
Language:Python 3