Alternatives and similar repositories for Chemception

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

• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 2 months ago
• Abdulk084 / Smiles2vec
  Proof of the concept implementation of smiles2vec paper
  ☆32Updated 6 years ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated 10 months ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 3 years ago
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 3 years ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆33Updated 2 years ago
• jaechanglim / molecule-generator
  Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
  ☆28Updated 6 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆51Updated 4 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆31Updated 5 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆19Updated last month
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆27Updated 3 years ago
• Abdulk084 / CardioTox
  ☆18Updated 5 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆19Updated 10 months ago
• tblaschke / reinvent-memory
  Code for memory-assisted reinforcement learning
  ☆23Updated 4 years ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year
• GDChCICTeam / python-for-chemists
  ☆18Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆67Updated this week
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• PatWalters / TS
  Thompson Sampling
  ☆67Updated last month
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆35Updated last year