Alternatives and similar repositories for py4chemoinformatics

Users that are interested in py4chemoinformatics are comparing it to the libraries listed below

• 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
  ☆60Updated 7 months ago
• resnant / dmol-book-japanese
  Japanese translation of "Deep learning for molecules and materials book"
  ☆16Updated 3 years ago
• elix-tech / kmol
  kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.
  ☆56Updated 8 months ago
• kaityo256 / mdstep
  分子動力学法ステップ・バイ・ステップ
  ☆16Updated 6 years ago
• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated 2 years ago
• funatsu-lab / support-page
  技術書のサポートページです
  ☆10Updated 5 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
  ☆26Updated last year
• yoshida-lab / XenonPy
  XenonPy is a Python Software for Materials Informatics
  ☆145Updated last year
• kaityo256 / md2019
  分子動力学法の理論と実装(集中講義ノート)
  ☆31Updated 5 months ago
• hkaneko1985 / python_doe_kspub
  Pythonで学ぶ実験計画法入門　ベイズ最適化によるデータ解析
  ☆81Updated 3 years ago
• hkaneko1985 / dcekit
  DCEKit (Data Chemical Engineering toolKit)
  ☆70Updated 2 months 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
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆20Updated 7 months ago
• CueMol / cuemol2
  CueMol: Molecular Visualization Framework
  ☆18Updated this week
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆224Updated 4 years ago
• chainer / chainer-chemistry
  Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
  ☆675Updated 2 years ago
• clinfo / kGCN
  A graph-based deep learning framework for life science
  ☆123Updated 2 years ago
• RadonPy / RadonPy
  RadonPy is a Python library to automate physical property calculations for polymer informatics.
  ☆214Updated 8 months ago
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆40Updated last year
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆151Updated 2 years ago
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆17Updated last year
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆114Updated 2 months ago
• cbi-society / cheminfotutorial1023
  material for cheminfo tutorial
  ☆12Updated 2 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 5 months ago
• pfnet-research / optuna-book
  ☆31Updated 2 years ago
• rdkit / RDKitjs-legacy
  Obsolete codebase, please do not use.
  ☆34Updated 2 years ago
• samoturk / mol2vec
  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
  ☆280Updated 3 years ago
• ShintaroMinami / GCNdesign
  Neural network model for prediction of amino-acid sequence from a protein backbone structure
  ☆25Updated 7 months ago
• ohuelab / MMGX
  MMGX: Multiple Molecular Graph eXplainable Discovery
  ☆20Updated 4 months ago