Alternatives and similar repositories for mlchempapers:

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

• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated 2 years ago
• cxhernandez / molencoder
  Molecular AutoEncoder in PyTorch
  ☆90Updated 4 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 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
• rdkit / OCEAN
  OCEAN - Optimized Cross rEActivity estimatioN
  ☆11Updated 4 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 8 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 5 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 3 years ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆31Updated 4 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆32Updated 4 years ago
• schrodinger / gpusimilarity
  A Cuda/Thrust implementation of fingerprint similarity searching
  ☆105Updated last year
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 6 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• pulimeng / eToxPred
  A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
  ☆43Updated 4 years ago
• deepchem / deepchem-gui
  A simple web GUI for DeepChem
  ☆59Updated last year
• aspuru-guzik-group / ORGANIC
  Code repo for optimizing distributions of molecules.
  ☆130Updated 6 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆30Updated 6 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• msmbuilder / msmexplorer
  Data visualizations for biomolecular dynamics
  ☆18Updated 6 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• LamUong / Generate-novel-molecules-with-LSTM
  Novel molecules generation with LSTM
  ☆17Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 4 years ago
• jaechanglim / CH485---Artificial-Intelligence-and-Chemistry
  CH485 - Artificial Intelligence and Chemistry
  ☆14Updated 5 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆60Updated 7 months ago