Laboratoire-de-Chemoinformatique / RDTool

Related projects ⓘ

Alternatives and complementary repositories for RDTool

• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 10 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆22Updated 11 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆32Updated 10 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆40Updated 2 weeks ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• oxpig / DEVELOP
  ☆56Updated 8 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year