Alternatives and similar repositories for e3fp-paper

Users that are interested in e3fp-paper are comparing it to the libraries listed below

• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• fimrie / DEVELOP
  ☆14Updated 3 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• KeenThera / fragment_generation
  ☆13Updated 2 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆11Updated 7 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆20Updated 2 months ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆46Updated 4 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 12 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 4 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• bayer-science-for-a-better-life / neuraldecipher
  Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…
  ☆26Updated 4 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆45Updated 5 years ago
• oxpig / STRIFE
  ☆16Updated 3 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 4 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated last year
• pfizer-opensource / torsional-strain
  ☆20Updated 2 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• PaccMann / paccmann_chemistry
  Generative models of chemical data for PaccMann^RL
  ☆14Updated 2 years ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆23Updated 3 years ago