Alternatives and similar repositories for MF-SuP-pKa

Users that are interested in MF-SuP-pKa are comparing it to the libraries listed below

• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• coleygroup / del_qsar
  ☆30Updated 3 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated 2 months ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆29Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆47Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆31Updated this week
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• fimrie / DeepCoy
  ☆28Updated last year
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆68Updated 3 weeks ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆39Updated last year
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆17Updated 4 years ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• knu-lcbc / MolForge
  ☆24Updated 2 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year