Topic: molecular Goto Github

👇 Here are 74 public repositories matching this topic...

4ndrecarvalho / silvia
molecular,Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
User: 4ndrecarvalho
simulation martini gromacs reative forcefield silica molecular dynamics

affjljoo3581 / samsung-ai-challenge-for-scientific-discovery
molecular,🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
User: affjljoo3581
Home Page: https://dacon.io/competitions/official/235789/leaderboard
competition pytorch transformer molecular pubchem pubchemqc pytorch-lightning wandb deep-learning molecular-property-prediction

antronerds / r2-training-courses
molecular,
Organization: antronerds
course r2 molecular biology data analysis training datamining

aquariumbio / aquarium
molecular,The Aquarium Lab Operating System
Organization: aquariumbio
Home Page: http://www.aquarium.bio/
biology lab lims molecular protocols

au-psl / demon_simulation_code
molecular,2D molecular dynamics simulation of dust in dusty plasmas
Organization: au-psl
plasma research molecular dynamics md dusty fits

bio-phys / capriqorn
molecular,Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN
Organization: bio-phys
python science saxs waxs molecular dynamics simulations

corredd / mesoscope
molecular,WebSite for creation and curation of "recipe" describing cellular landscape at the molecular level
User: corredd
molecular bioinformatics

dftlibs / numgrid
molecular,Numerical integration grid for molecules.
Organization: dftlibs
dft grid integration python-interface molecular

drothen15 / fungal_metagenomics
molecular,Shell and python scripts for clinical fungal metagenomics
User: drothen15
clinical-metagenomics fungal-metagenomics molecular diagnostics

edahelsinki / xiplot
molecular,Web-first Visualisation platform for Multidimensional Data
Organization: edahelsinki
Home Page: https://edahelsinki.fi/xiplot
dash plot plotly brushing molecular multidimensional visualization python

erastova-group / biochar_molecularmodels
molecular,Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars
Organization: erastova-group
biochar database molecular molecular-dynamics molecular-structures simulation

frank-ant / molecular-weight-calculator
molecular,Molecular weight calculator for windows 10
User: frank-ant
mass-spectrometry molecular weight calculator

gcampuzano14 / labcuro
molecular,Specialized clinical laboratory static file system manager.
User: gcampuzano14
flow-cytometry hemepath hematopathology python molecular laboratory-medicine

hansiu / modelo2-simplemd
molecular,First program for a class in molecular modelling (done in june 2016). Its an implementation of simple Molecular Dynamics for atoms with a possibility to choose from different algorithms (Verlet, VelocityVerlet, Leepfrog) and potentials (Lenard-Jones, SoftWall, min-barrier-bin).
User: hansiu
molecular dynamics simple simulation forcefield verlet leapfrog trajectory energy

hemiku / visualization
molecular,General Visualization Tool for visualization molecules
User: hemiku
molecular visualization quantum-computing chemistry

huanle / symbiodinium-genome-scan-for-positive-selection
molecular,scripts, commands used for positive selection analysis of Symbiodinium genome and dinoflagellate transcriptomes
User: huanle
molecular evolution

jjgoings / wham
molecular,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
User: jjgoings
reaction-coordinate weighted-histogram-analysis free-energies pmf mbar molecular dynamics statistics

jonbester / bio
molecular,Learning python by making bioinformatics and molecular bio programs :)
User: jonbester
molecular biology bioinformatics python cloning

josepereiraua / utility_scripts
molecular,A repository of usefull Python scripts for the subject of protein folding prediction
User: josepereiraua
molecular dynamics gromacs wrapper python

juanjosecas / gromacs-console
molecular,
User: juanjosecas
gomacs bash dialog molecular dynamics automation

keiserlab / e3fp
molecular,3D molecular fingerprints
Organization: keiserlab
3d molecular fingerprint cheminformatics python e3fp

keiserlab / e3fp-paper
molecular,3D molecular fingerprints (E3FP) paper repo
Organization: keiserlab
3d molecular fingerprint cheminformatics python e3fp paper

laodeaman-ai / autogmx_protein-1ligand
molecular,Automatisasi simulasi MD menggunakan gromacs untuk multi kompleks protein-ligand dimana setiap kompleks terdiri dari resepetor dan 1 ligand.
User: laodeaman-ai
dynamics gromacs md molecular

lbt-cnrs / unitymol-releases
molecular,Official github repository of public UnityMol source code releases -- more details at http://unitymol.sourceforge.net
Organization: lbt-cnrs
Home Page: http://www.baaden.ibpc.fr/umol/
unity molecular viewer vr

lmdu / dockey
molecular,an integrated tool for molecular docking and virtual screening
User: lmdu
Home Page: https://dockey.readthedocs.io
docking ligand molecular molecule receptor

m-obispo / lrc-optimization
molecular,Repository containing data and source code used in the article: "Long Range Parameter Optimization For The Description Of Potential Energy Surfaces Using Density Functional Theory"
User: m-obispo
dft potential-energy-surfaces optimization atomic molecular physics mp4

manny405 / mcse
molecular,Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
User: manny405
analysis crystallography crystals dft generation machine-learning molecular molecular-crystals polymorph polymorphism python rmsd

manny405 / pymove
molecular,Library and utilities for training volume estimation models with PyMoVE.
User: manny405
python machine-learning dft analysis molecular polymorph molecules molecular-crystals crystals protein solvent-accessible-surface-area marching-cubes

marco334 / bioinformatics
molecular,Bioinformatics with Python and Blender 3D
User: marco334
bioinformatics python blender chemistry molecular atoms json dna globalvariables globalvariablesmanagement collections

mooerslab / colabpymolpysnips
molecular,Library of PyMOL Python snippets for Google Colab.
User: mooerslab
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

mooerslab / jupyterlabpymolpysnips
molecular,Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
User: mooerslab
jupyter jupyter-notebook jupyterlab notebook python snippets grayscale ribbon-diagram protein-structure rna-structure

mungowz / audo4rias
molecular,Software to prepare input for docking, perform docking and molecular analysis
User: mungowz
customtkinter molecular python tkinter-python

napoles-uach / stmol
molecular,This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.
User: napoles-uach
Home Page: https://github.com/napoles-uach/stmol
molecular protein-structure streamlit visualization

nomeyho / molecular-formula-parser
molecular,Molecular formula parser for Java
User: nomeyho
java molecule parser molecular formula

omnistac / zedux
molecular,:zap: A Molecular State Engine for React
Organization: omnistac
Home Page: https://Omnistac.github.io/zedux/
atom atomic dependency-injection extensible flexible graph molecular powerful react state

paiardin / dockingpie
molecular,A Consensus Docking Plugin for PyMOL
User: paiardin
molecular-modeling pymol pymol-extension pymol-plugin ligand molecular molecular-docking molecular-dynamics

pathology-sandbox / myc_brca_study
molecular,
Organization: pathology-sandbox
pathology sequencing molecular

peptoneltd / nerfax
molecular,An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
Organization: peptoneltd
dynamics jax molecular numerical proteins simulations

qlslab / extaxsi
molecular,Extaxsi is a bioinformatic library aimed to elaborate and visualize molecular and taxonomic informations.
Organization: qlslab
bioinformatics ecology visualization molecular-biology molecular data taxonomic-classifications taxonomy-database taxonomy python

rrafiee / association
molecular,Finding association between clinical, pathological and molecular features
User: rrafiee
association chi squared fisher-exact-test correlation corrgram pathology subgroups molecular comparison

simongravelle / lammps-input-files
molecular,LAMMPS inputs and data files
User: simongravelle
Home Page: https://lammpstutorials.github.io/
lammps molecular-dynamics inputs scripts python octave graphene ions all-atoms atomic

starbeachlab / griffin1.0
molecular,Staritzbichler R, Anselmi C, Forrest LR, Faraldo-Gómez JD. GRIFFIN: A versatile methodology for optimization of protein-lipid interfaces for membrane protein simulations. J Chem Theory Comput. 2011 Apr 12;7(4):1167-1176. doi: 10.1021/ct100576m. PMID: 24707227; PMCID: PMC3972769.
Organization: starbeachlab
membrane protein insertion md molecular dynamics simulation

syrocco / graphical-edmd
molecular,Event Driven Molecular Dynamics Simulation
User: syrocco
collision-detection dynamics graphics molecular performance physics-2d physics-simulation

thunderpoot / cliptoe
molecular,Command Line Interactive Periodic Table of Elements in multiple languages
User: thunderpoot
chemistry command-line command-line-tool colours colour color colors educational education atoms-in-molecules

tillsiebenmorgen / rs-remd_tutorial
molecular,This is a tutorial to perform the lennard-jones parameter scaling for rs-remd (repulsive scaling remd) simulations for the amber package.
User: tillsiebenmorgen
repulsive scaling tutorial molecular dynamics free energy of binding simulation rs-remd amber python lennard-jones

xxjwxc / gofal
molecular,fractional api base on golang . golang math tools fractional molecular denominator 分数计算 分子 分母 运算
User: xxjwxc
fractional molecular denominator operation math

xxxmonsterxxx / deepvision
molecular,3D addon for TWOe (without GLU)
User: xxxmonsterxxx
molecular visualisator 3d opengl twoe

zackskeet / cello-dna-computing
molecular,Projects written in CELLO
User: zackskeet
cello biocomputing dna-assembly dna molecular-biology molecular

zakodium-oss / react-mf
molecular,A React component to display molecular formulas
Organization: zakodium-oss
Home Page: https://zakodium-oss.github.io/react-mf/
reactjs molecular formula hacktoberfest

zju-fangyin / kcl
molecular,Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
User: zju-fangyin
knowledge-graph molecular mpnn-model