Alternatives and similar repositories for padelpy

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

• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆245Updated 3 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆214Updated 11 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
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆200Updated last week
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆240Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆266Updated 10 months ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆256Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated 2 weeks ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆174Updated 5 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated 2 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆222Updated last week
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆202Updated this week
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆427Updated last year
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆223Updated last week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆114Updated 4 years ago
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆294Updated 2 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆238Updated this week
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆236Updated last year
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆149Updated 8 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆201Updated 10 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆186Updated 3 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆148Updated 8 months ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆186Updated 2 years ago
• BioSystemsUM / DeepMol
  DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
  ☆158Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆178Updated 3 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆186Updated 4 years ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆191Updated last year
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆180Updated 3 years 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…
  ☆173Updated 4 months ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆271Updated last year