qize

qize's Stars

• sharkdp/bat

  A cat(1) clone with wings.

  Language:Rust50.7k2061.4k1.3k

• WeNeedHome/SummaryOfLoanSuspension

  全国各省市停贷通知汇总

  Language:HTML20.7k33202.2k

• yuanxiaosc/DeepImage-an-Image-to-Image-technology

  DeepNude's algorithm and general image generation theory and practice research, including pix2pix, CycleGAN, UGATIT, DCGAN, SinGAN, ALAE, mGANprior, StarGAN-v2 and VAE models (TensorFlow2 implementation). DeepNude的算法以及通用生成对抗网络（GAN,Generative Adversarial Network）图像生成的理论与实践研究。

  Language:Python5.2k247182k

• deepmodeling/Uni-Mol

  Official Repository for the Uni-Mol Series Methods

  Language:Python76817179132

• ccsb-scripps/AutoDock-Vina

  AutoDock Vina

  Language:C++65026309221

• ccsb-scripps/AutoDock-GPU

  AutoDock for GPUs and other accelerators

  Language:C++42815217116

• pablo-arantes/making-it-rain

  Cloud-based molecular simulations for everyone

  Language:Rich Text Format40617123112

• ncbi/datasets

  NCBI Datasets is a new resource that lets you easily gather data from across NCBI databases.

  Language:Jupyter Notebook3802821245

• ClapeyronThermo/Clapeyron.jl

  Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

  Language:Julia2221414453

• forlilab/Meeko

  Interface for AutoDock, molecule parameterization

  Language:Python2171018950

• luancarvalhomartins/PyAutoFEP

  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

  Language:Python172613277

• Amber-MD/cpptraj

  Biomolecular simulation trajectory/data analysis.

  Language:C++1411441565

• PatWalters/rd_filters

  A script to run structural alerts using the RDKit and ChEMBL

  Language:Python134141437

• openmopac/mopac

  Molecular Orbital PACkage

  Language:Fortran13369231

• dptech-corp/Uni-Core

  an efficient distributed PyTorch framework

  Language:Python12772134

• leetmaa/KMCLib

  A kinetic Monte Carlo Python/C++ library.

  Language:Python125152251

• yangkevin2/coronavirus_data

  Language:Python8114531

• DrrDom/rdkit-scripts

  rdkit scripts making life easier

  Language:Python618324

• TUHH-TVT/openCOSMO-RS_py

  Language:Python586613

• Shiiyuko/OpenCEC-IDE

  CEC-IDE软件研发工具,适配国产操作系统、自主可控的集成开发环境工具

  Language:C++560657

• giovanni-bolcato/deepFMPOv3D

  Implementation of Shape and Electrostatic similarity metric in deepFMPO.

  Language:Python433116

• usnistgov/pyPRISM

  A framework for conducting polymer reference interaction site model (PRISM) calculations

  Language:Python4191920

• idaholab/SPPARKS

  Kinetic Monte Carlo Simulator

  Language:C++3013211

• choderalab/neutromeratio

  Tautomer ratios in solution

  Language:Jupyter Notebook251246

• PatWalters/sfi

  An implementation of the Solubility Forecast Index (SFI)

  Language:Jupyter Notebook20317

• czodrowskilab/Multiprotic-pKa-Processing

  Language:Python13305

• ht0620/mlsolva

  A deep learning solvation model

  Language:Python116

• lowkc/solv_gnn

  GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL

  Language:Jupyter Notebook11123

• libefp2/libefp

  Parallel implementation of the Effective Fragment Potential Method

  Language:Roff8215

• chemfiles/chemfiles.f03

  Fortran binding to chemfiles

  Language:Fortran2423