Alternatives and similar repositories for kmol

Users that are interested in kmol are comparing it to the libraries listed below

• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated last year
• resnant / dmol-book-japanese
  Japanese translation of "Deep learning for molecules and materials book"
  ☆16Updated 2 years ago
• Mishima-syk / py4chemoinformatics
  Python for chemoinformatics
  ☆229Updated 4 years ago
• kanojikajino / ml4chem
  「機械学習による分子最適化」のサポートページ
  ☆12Updated last year
• kaityo256 / mdstep
  分子動力学法ステップ・バイ・ステップ
  ☆15Updated 5 years ago
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆35Updated 7 months ago
• ohuelab / MMGX
  MMGX: Multiple Molecular Graph eXplainable Discovery
  ☆18Updated last week
• ShintaroMinami / GCNdesign
  Neural network model for prediction of amino-acid sequence from a protein backbone structure
  ☆24Updated 3 months ago
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆19Updated 3 months ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆105Updated last week
• cbi-society / cheminfotutorial1023
  material for cheminfo tutorial
  ☆11Updated last year
• toshikiochiai / NPVAE
  ☆22Updated last year
• ohuelab / FastLomap
  Alchemical mutation scoring map
  ☆9Updated last year
• hkaneko1985 / python_data_analysis_ohmsha
  「化学のためのPythonによるデータ解析・機械学習入門」サンプルプログラム
  ☆58Updated 3 months ago
• hidt4 / python-compchem-book
  『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）
  ☆15Updated last year
• XinhaoLi74 / MolPMoFiT
  ☆46Updated 2 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• KavrakiLab / MetaTrans
  ☆27Updated 4 years ago
• molecule-generator-collection / QCforever
  ☆23Updated last month
• czodrowskilab / pka
  ☆10Updated 5 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• Suryanarayanan-Balaji / GPT-MolBERTa
  ☆13Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• yamasakih / docker-compose-razi
  docker-compose + JupyterNotebook + RDKit database cartridge + PostgreSQL
  ☆9Updated 6 years ago
• Bibyutatsu / FastJTNNpy3
  AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …
  ☆50Updated 5 years ago
• LumosBio / MolData
  A Molecular Benchmark for Disease and Target Based Machine Learning
  ☆26Updated 3 years ago
• MasatakaYm / Molecular-Simulation
  分子シミュレーションの理論や関連するトピックをまとめたノート
  ☆25Updated last year
• snu-lcbc / atom-in-SMILES
  Atom-in-SMILES tokenizer for SMILES strings.
  ☆37Updated 11 months ago