Alternatives and similar repositories for chytorch:

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

• chython / chython
  Library for processing molecules and reactions in python way
  ☆42Updated last month
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 3 weeks ago
• aspuru-guzik-group / group-selfies
  ☆59Updated last year
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 4 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 6 months ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆45Updated this week
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• coleygroup / Graph2SMILES
  ☆55Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆51Updated 3 weeks ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• juanniwu / t-SMILES
  ☆33Updated last week
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆81Updated 3 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆56Updated 2 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆48Updated 5 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆52Updated 5 months ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆73Updated 7 months ago
• qiangbo1222 / Uni-RXN-official
  ☆26Updated 11 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• molML / s4-for-de-novo-drug-design
  The official codebase of the paper "Chemical language modeling with structured state space sequence models"
  ☆72Updated 8 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆24Updated 8 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆40Updated 2 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• MolecularAI / SMILES-RL
  ☆18Updated 3 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆82Updated last year
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago