AustinT / mol_ga

Related projects ⓘ

Alternatives and complementary repositories for mol_ga

• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆35Updated last week
• molecularinformatics / roshambo
  ☆61Updated 2 months ago
• molecularinformatics / Computational-ADME
  ☆71Updated 9 months ago
• 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.
  ☆61Updated last year
• coleygroup / sparrow
  ☆37Updated 2 weeks ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆50Updated last month
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• tiwarylab / alphafold2rave
  ☆62Updated 4 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago
• aspuru-guzik-group / group-selfies
  ☆52Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆31Updated this week
• DrugBud-Suite / CADD_Vault
  ☆28Updated last week
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆72Updated 7 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆48Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆31Updated 6 months ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆85Updated this week
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆57Updated 5 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆40Updated 2 weeks ago