Alternatives and similar repositories for chemical_representation_learning_for_toxicity_prediction:

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

• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated 11 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆73Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 4 months ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆93Updated 2 weeks ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆57Updated this week
• cimm-kzn / 3D-MIL-QSAR
  MIL for ligand bioactivity prediction
  ☆55Updated 6 months ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆25Updated 2 years ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆42Updated 3 years ago
• Hyunseung-Kim / molGCT
  ☆25Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆50Updated 2 weeks ago
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆59Updated 8 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆33Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆60Updated last month
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 5 years ago
• coleygroup / sparrow
  ☆43Updated 3 weeks ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆50Updated 3 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆39Updated 4 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆43Updated 2 months ago
• DrugBud-Suite / CADD_Vault
  ☆43Updated last week
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• rdkit / PREFER
  ☆28Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆46Updated 3 months ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 3 months ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 2 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆51Updated 3 years ago