Topic: molecular-modeling Goto Github
Some thing interesting about molecular-modeling
Some thing interesting about molecular-modeling
molecular-modeling,A library for building equivariant neural networks and a zoo of implementations & examples.
User: 20171130
molecular-modeling,WebGL accelerated JavaScript molecular graphics library
Organization: 3dmol
molecular-modeling,MoleculeKit: Your favorite molecule manipulation kit
Organization: acellera
molecular-modeling,Atoms In Molecules Neural Network Potential
Organization: aiqm
molecular-modeling,nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Organization: airi-institute
Home Page: https://doi.org/10.1039/D2CP03966D
molecular-modeling,Graph Learning with Generative Pretrained Transformers
Organization: alibaba
molecular-modeling,Scripts to prepare and analyze molecular dynamics simulations
User: andthum
molecular-modeling,
Organization: aqlaboratory
molecular-modeling,Modeling molecular ensembles with scalable data structures and parallel computing
Organization: bowman-lab
Home Page: https://enspara.readthedocs.io
molecular-modeling,Toolbox for molecular animations in Blender, powered by Geometry Nodes.
User: bradyajohnston
Home Page: https://bradyajohnston.github.io/MolecularNodes/
molecular-modeling,Real time monitoring and visualization of Amber MD simulations
User: cbouy
molecular-modeling,Graph Inference on MoLEcular Topology
Organization: choderalab
molecular-modeling,Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Organization: clapeyronthermo
molecular-modeling,protein conformational spaces meet machine learning
Organization: degiacomi-lab
Home Page: https://degiacomi.org/software/molearn/
molecular-modeling,DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Organization: denoptim-project
molecular-modeling,
User: dkoes
molecular-modeling,Donostia Natural Orbital Functional Software
User: donof
molecular-modeling,Official Repository for the Uni-Mol Series Methods
Organization: dptech-corp
molecular-modeling,drugdesign.org source of truth
Organization: drug-design
Home Page: https://www.drugdesign.org
molecular-modeling,Fermi quantum chemistry program
Organization: fermiqc
molecular-modeling,Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
Organization: gmpavanlab
Home Page: https://pubs.acs.org/doi/10.1021/acsomega.0c05469
molecular-modeling,A deep learning framework for molecular docking
Organization: gnina
molecular-modeling,ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
User: hongxinxiang
molecular-modeling,A data set of 20 million calculated off-equilibrium conformations for organic molecules
User: isayev
molecular-modeling,Deep Reinforcement Learning for de-novo Drug Design
User: isayev
molecular-modeling,A collection of molecular optimisers and property calculators for use with stk.
Organization: jelfsmaterialsgroup
Home Page: https://stko-docs.readthedocs.io/en/latest/
molecular-modeling,Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
User: kmcos
Home Page: https://github.com/kmcos/kmcos
molecular-modeling,[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
User: lsj2408
Home Page: https://arxiv.org/abs/2210.01765
molecular-modeling,A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
User: lukasturcani
molecular-modeling,A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
User: lukasturcani
molecular-modeling,A cross-platform application for visualization of molecular databases.
User: lukasturcani
molecular-modeling,Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Organization: m3g
Home Page: https://m3g.github.io/ComplexMixtures.jl/
molecular-modeling,🚂 Python API for Emma's Markov Model Algorithms 🚂
Organization: markovmodel
Home Page: http://pyemma.org
molecular-modeling,Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Organization: matgenix
Home Page: https://matgenix.github.io/turbomoleio/
molecular-modeling,Graph-based molecule modeling toolkit for cheminformatics
User: mojaie
molecular-modeling,High-performance operations for neural network potentials
Organization: openmm
molecular-modeling,A Consensus Docking Plugin for PyMOL
User: paiardin
molecular-modeling,Q6 Repository -- EVB, FEP and LIE simulator.
Organization: qusers
molecular-modeling,Shape-based alignment of molecules using 3D point-based representation
Organization: sensaas
molecular-modeling,blend molecules!
User: smparker
molecular-modeling,🧬 An R package for visualizing molecular data in 3D
User: swsoyee
Home Page: https://swsoyee.github.io/r3dmol/
molecular-modeling,FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
User: tiejundong
molecular-modeling,Tinker: Software Tools for Molecular Design
Organization: tinkertools
Home Page: https://dasher.wustl.edu/tinker/
molecular-modeling,Tinker9: Next Generation of Tinker with GPU Support
Organization: tinkertools
molecular-modeling,Open source library to work with molecular systems
Organization: uibcdf
Home Page: https://www.uibcdf.org/MolSysMT/
molecular-modeling,A python toolkit for analysing membrane protein-lipid interactions.
User: wlsong
Home Page: https://pylipid.readthedocs.io
molecular-modeling,A curated list of awesome Molecular Modeling And Drug Discovery 🔥
User: wudangt
molecular-modeling,A curated list of tools and servers for computer-aided drug design and discovery.
User: yboulaamane
molecular-modeling,Modern and fast molecular analysis and modeling library for C++ and Python
User: yesint
Home Page: https://yesint.github.io/pteros/
molecular-modeling,GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.
User: zhichunguo
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