isayev

isayev's Stars

• ghiander/novana

  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.

  Language:Python355

• AccelerationConsortium/awesome-self-driving-labs

  A community-curated list of resources related to self-driving labs which combine hardware automation and artificial intelligence to accelerate scientific discovery.

  Language:TeX12619

• andyposbe/ColabFold-Pipeline-Toolkit

  The aim of this repository is to provide simple tools to help those working with ColabFold BATCH both for pre and post-processing steps.

  Language:Jupyter Notebook161

• MolecularAI/QSARtuna

  QSARtuna: QSAR model building with the optuna framework

  Language:Jupyter Notebook10616

• sustainable-processes/protodeboronation-prediction

  Algorithmic prediction of protodeboronation rate with pH (published!)

  Language:Jupyter Notebook7

• datamol-io/datamol

  Molecular Processing Made Easy.

  Language:Python47651

• OpenChemistry/avogadrolibs

  Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

  Language:C++478177

• RMeli/spyrmsd

  📐 Symmetry-corrected RMSD in Python

  Language:Python907

• smparker/orient-molecule

  Python script for command-line manipulation of molecules

  Language:Python227

• nlmatics/llmsherpa

  Developer APIs to Accelerate LLM Projects

  Language:Jupyter Notebook1.5k143

• rsalmei/alive-progress

  A new kind of Progress Bar, with real-time throughput, ETA, and very cool animations!

  Language:Python5.6k211

• Norbyte/bg3se

  Baldur's Gate 3 Script Extender

  Language:C++1.2k68

• openmm/spice-dataset

  A collection of QM data for training potential functions

  Language:Python1589

• isayevlab/AIMNet2

  Language:Python10626

• usnistgov/chemnlp

  ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data

  Language:Python7317

• panwarp/PyL3dMD

  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package

  Language:Python2510

• eljost/pysisyphus

  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

  Language:Python10035

• jvalegre/aqme

  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

  Language:Python10023

• AstraZeneca/jazzy

  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

  Language:Python806

• tsudalab/ACP4

  AutoCorrelation of Pharmacophore Features

  Language:OCaml152

• blackadad/paper-scraper

  A proof of concept to scrape papers from journals

  Language:Python26141

• Future-House/paper-qa

  High accuracy RAG for answering questions from scientific documents with citations

  Language:Python6.6k655

• langchain-ai/langchain

  🦜🔗 Build context-aware reasoning applications

  Language:Jupyter Notebook96.9k15.8k

• autogluon/autogluon

  Fast and Accurate ML in 3 Lines of Code

  Language:Python8.2k937

• kmansouri/OPERA

  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.

  Language:MATLAB9840

• acheong08/EdgeGPT

  Reverse engineered API of Microsoft's Bing Chat AI

  Language:Python8.1k906

• gpakosz/.tmux

  🇫🇷 Oh my tmux! My self-contained, pretty & versatile tmux configuration made with ❤️

  Language:Shell22.2k3.4k

• wjm41/molplotly

  add-on to plotly which show molecule images on mouseover!

  Language:Python24626

• llm-workflow-engine/llm-workflow-engine

  Power CLI and Workflow manager for LLMs (core package)

  Language:Python3.7k472

• deepmodeling/Uni-Mol

  Official Repository for the Uni-Mol Series Methods

  Language:Python749133