gkxiao

gkxiao's Stars

• infiniflow/ragflow

  RAGFlow is an open-source RAG (Retrieval-Augmented Generation) engine based on deep document understanding.

  Language:TypeScript44.9k2173.1k4.1k

• allenai/olmocr

  Toolkit for linearizing PDFs for LLM datasets/training

  Language:Python9.9k5982654

• jwohlwend/boltz

  Official repository for the Boltz-1 biomolecular interaction model

  Language:Python1.6k34146225

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran62933533154

• xNul/code-llama-for-vscode

  Use Code Llama with Visual Studio Code and the Continue extension. A local LLM alternative to GitHub Copilot.

  Language:Python56761132

• emdgroup/baybe

  Bayesian Optimization and Design of Experiments

  Language:Python31689150

• lucidrains/minGRU-pytorch

  Implementation of the proposed minGRU in Pytorch

  Language:Python28281423

• schrojunzhang/KarmaDock

  Language:Python10632515

• michellab/a3fe

  Automated Adaptive Absolute alchemical Free Energy calculator

  Language:Python8641710

• PatWalters/TS

  Thompson Sampling

  Language:Jupyter Notebook649214

• SeonghwanSeo/PharmacoNet

  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

  Language:Python63264

• biocheming/watvina

  implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

  Language:Jupyter Notebook604513

• bytedance/byteff

  byteff source code

  Language:Python582112

• ComputArtCMCG/PLANET

  Language:Python564812

• schrodinger/public_binding_free_energy_benchmark

  The public versio

  Language:Python477012

• Aouidate/Chemoinformatics-compiliation

  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them

  28214

• NiBoyang/AutoDock-SS

  Use AutoDock for Ligand-based Virtual Screening

  Language:Jupyter Notebook20264

• andersx/goptimizer

  Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.

  Language:Python12403

• agrybauskas/rotag

  A collection of tools that generate and analyse side-chain rotamer libraries

  Language:Perl10311

• andersx/mcdock

  McDock: Simple Monte Carlo docking algorithm in C++

  Language:C++10306

• andersx/auto-ts

  Template-directed automatic generation of transition state structures.

  Language:Python9312

• grimme-lab/wB97X-3c

  Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.

  Language:Tcl9623

• akiyamalab/restretto

  REstretto (REuse of sub-STRuctures as an Effective Technique for protein-ligand docking TOol): An virtual screening-oriented protein-ligand docking tool with reuse of fragments

  Language:C++74143

• dptech-corp/Uni-FEP-Benchmarks

  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.

  Language:Python74

• aszilagyi/gmentropy

  calculate configurational entropy from a conformational ensemble

  Language:Python6101

• emanuelefalbo/HessFit

  Language:Python6212

• WIMNZhao/TERNIFY

  Efficient Sampling of PROTAC-Induced Ternary Complexes

  Language:Python6100

• osmoai/transformer-CNN

  Language:Python3

• CrawfordGroup/MagPy

  Language:Python2102

• makki547/basilisk

  BASILISK forked from https://sourceforge.net/projects/basilisk-dbn/

  Language:Python1100