molecular

There are 15 repositories under molecular topic.

• zedux

  Omnistac / zedux

  :zap: A Molecular State Engine for React

  atomatomicdependency-injectionextensibleflexiblegraphmolecularpowerfulreactstatestate-managementzero-configuration
  Language:TypeScript 318
• lammps-input-files

  simongravelle / lammps-input-files

  LAMMPS inputs and data files

  lammpsmolecular-dynamicsinputsscriptspythonoctavegrapheneionsall-atomsatomicmolecularsimulationpolymersoft-matterwaterlammps-input
  209

• napoles-uach / stmol

  This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

  molecularprotein-structurestreamlitvisualization
  Language:Python 169

• keiserlab / e3fp

  3D molecular fingerprints

  3dmolecularfingerprintcheminformaticspythone3fp
  Language:Python 119

• ZJU-Fangyin / KCL

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

  knowledge-graphmolecularmpnn-model
  Language:Python 82

• paiardin / DockingPie

  A Consensus Docking Plugin for PyMOL

  molecular-modelingpymolpymol-extensionpymol-pluginligandmolecularmolecular-dockingmolecular-dynamics
  Language:Python 61

• aquariumbio / aquarium

  The Aquarium Lab Operating System

  molecularbiologylabprotocolslims
  Language:Ruby 57
• UnityMol-Releases

  LBT-CNRS / UnityMol-Releases

  Official github repository of public UnityMol source code releases -- more details at http://unitymol.sourceforge.net

  unitymolecularviewervr
  Language:C# 53

• affjljoo3581 / Samsung-AI-Challenge-for-Scientific-Discovery

  🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

  competitiondacondebertadeep-learningmolecularmolecular-property-predictionmolecular-structurespubchempubchemqcpytorchpytorch-lightningsamsungtransformerwandb
  Language:Python 50
• numgrid

  dftlibs / numgrid

  Numerical integration grid for molecules.

  dftgridintegrationpython-interfacemolecular
  Language:Rust 46

• lmdu / dockey

  an integrated tool for molecular docking and virtual screening

  dockingligandmolecularmoleculereceptor
  Language:Python 46

• MooersLab / jupyterlabpymolpysnips

  Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.

  jupyterjupyter-notebookjupyterlabnotebookpythonsnippetsgrayscaleribbon-diagramprotein-structurerna-structuredna-structuremolecular-representationliterate-programmingmoleclar-graphicspdbmmcifligandbiomolecularmolecular
  Language:HTML 19

• xxjwxc / gofal

  fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算

  fractionalmoleculardenominatoroperationmath
  Language:Go 18
• cliptoe

  thunderpoot / cliptoe

  Command Line Interactive Periodic Table of Elements in multiple languages

  chemistrycommand-linecommand-line-toolcolourscolourcolorcolorseducationaleducationatoms-in-moleculesperlmoleculemolecularperiodic-tableperiodic-table-of-elementsperiodic-elementscalculatorpythongolangtelebasic
  Language:BASIC 17

• edahelsinki / xiplot

  Web-first Visualisation platform for Multidimensional Data

  dashplotplotlybrushingmolecularmultidimensionalvisualizationpython
  Language:Python 14

• keiserlab / e3fp-paper

  3D molecular fingerprints (E3FP) paper repo

  3dmolecularfingerprintcheminformaticspythone3fppaper
  Language:Python 14

• PeptoneLtd / nerfax

  An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.

  dynamicsmolecularproteinsjaxnumericalsimulations
  Language:Jupyter Notebook 12

• AU-PSL / demon_simulation_code

  2D molecular dynamics simulation of dust in dusty plasmas

  plasmaresearchmoleculardynamicsmddustyfits
  Language:C++ 11

• manny405 / mcse

  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures

  polymorphpolymorphismmolecularcrystalsrmsdcrystallographydftmachine-learningmolecular-crystalsanalysisgenerationpython
  Language:Python 11

• bio-phys / capriqorn

  Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN

  pythonsciencesaxswaxsmoleculardynamicssimulations
  Language:Python 9

• manny405 / PyMoVE

  Library and utilities for training volume estimation models with PyMoVE.

  pythonmachine-learningdftanalysismolecularpolymorphmoleculesmolecular-crystalscrystalsproteinsolvent-accessible-surface-areamarching-cubes
  Language:Python 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-coordinateweighted-histogram-analysisfree-energiespmfmbarmoleculardynamicsstatistics
  Language:Python 6

• mungowz / AUDO4RIAS

  Software to prepare input for docking, perform docking and molecular analysis

  customtkintermolecularpythontkinter-python
  Language:Python 6

• zakodium-oss / react-mf

  A React component to display molecular formulas

  formulahacktoberfestmolecularreactjs
  Language:JavaScript 5

• 4ndrecarvalho / SILVIA

  Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)

  simulationmartinigromacsreativeforcefieldsilicamoleculardynamics
  Language:Python 4

• 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

  biochardatabasemolecularmolecular-dynamicsmolecular-structuressimulation
  Language:Jupyter Notebook 4

• Huanle / Symbiodinium-genome-scan-for-positive-selection

  scripts, commands used for positive selection analysis of Symbiodinium genome and dinoflagellate transcriptomes

  molecularevolution
  Language:Perl 4

• Nomeyho / molecular-formula-parser

  Molecular formula parser for Java

  javamoleculeparsermolecularformula
  Language:Java 4

• qLSLab / ExTaxsI

  Extaxsi is a bioinformatic library aimed to elaborate and visualize molecular and taxonomic informations.

  bioinformaticsecologyvisualizationmolecular-biologymoleculardatataxonomic-classificationstaxonomy-databasetaxonomypythontaxonomy-management
  Language:HTML 4
• Graphical-EDMD

  Syrocco / Graphical-EDMD

  Event Driven Molecular Dynamics Simulation

  collision-detectiondynamicsgraphicsmolecularperformancephysics-2dphysics-simulation
  Language:C 4

• xxxmonsterxxx / DeepVision

  3D addon for TWOe (without GLU)

  molecularvisualisator3dopengltwoe
  Language:C++ 4

• gcampuzano14 / LabCuro

  Specialized clinical laboratory static file system manager.

  flow-cytometryhemepathhematopathologypythonmolecularlaboratory-medicine
  Language:Python 3

• MooersLab / colabpymolpysnips

  Library of PyMOL Python snippets for Google Colab.

  colab-notebooknotebookpymolproteinprotein-structurecolabliterate-programmingpythonmolecularbiomolecular-structurecode-fragmentscode-snippetsribbon-diagramsgrayscaleca-tracemolecular-surfacedrug-moleculesligand-binding-sitesmolecular-graphics
  Language:Jupyter Notebook 3

• pathology-sandbox / myc_brca_study

  pathologysequencingmolecular
  Language:R 3

• 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.

  repulsivescalingtutorialmoleculardynamicsfreeenergyofbindingsimulationrs-remdamberpythonlennard-jones
  Language:Python 3

• hemiku / Visualization

  General Visualization Tool for visualization molecules

  molecularvisualizationquantum-computingchemistry
  Language:Python 2