Alternatives and similar repositories for DeepMol

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

• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆151Updated 10 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆147Updated 8 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆202Updated 2 weeks ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆192Updated 2 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆194Updated 6 months ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆223Updated last week
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆146Updated 7 months ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆122Updated 3 years ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆212Updated 11 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆255Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆182Updated 3 years ago
• datamol-io / safe
  A single model for all your molecular design tasks
  ☆132Updated 8 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆185Updated 3 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated last week
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆135Updated 9 months ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆172Updated 3 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 4 months ago
• ecrl / padelpy
  A Python wrapper for PaDEL-Descriptor software
  ☆210Updated 3 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆197Updated 10 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆192Updated last week
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 10 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆226Updated 2 weeks ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆121Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆189Updated 5 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆149Updated 2 years ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆161Updated 2 weeks ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆198Updated last month
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆188Updated last year