Alternatives and similar repositories for mlchempapers

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

• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆36Updated 2 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated 6 months ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆32Updated 4 years ago
• jaechanglim / CH485---Artificial-Intelligence-and-Chemistry
  CH485 - Artificial Intelligence and Chemistry
  ☆14Updated 5 years ago
• rdkit / OCEAN
  OCEAN - Optimized Cross rEActivity estimatioN
  ☆11Updated 5 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆73Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆21Updated last year
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆50Updated 3 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆33Updated 3 months ago
• OE-FET / FraGVAE
  Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules
  ☆13Updated 2 years ago
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 5 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• PaccMann / paccmann_rl
  Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
  ☆33Updated 3 years ago
• proteneer / khan
  ☆11Updated 6 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• volkamerlab / plipify
  ☆16Updated 2 years ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆17Updated 10 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 8 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• woshixuhao / Retention-Time-Prediction-for-Chromatographic-Enantioseparation
  The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…
  ☆17Updated last year
• cyclica / deriver
  ☆11Updated last year
• yangkevin2 / lsc_experiments
  Scripts for running lsc model on other datasets
  ☆13Updated 6 years ago