Alternatives and similar repositories for padelpy

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

• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆223Updated last month
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆252Updated 4 months ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆268Updated 11 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆203Updated 3 weeks ago
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆299Updated 2 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated last month
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆246Updated this week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆226Updated last month
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆206Updated last week
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆241Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆150Updated 2 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆176Updated 5 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆145Updated 2 weeks ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆256Updated last year
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆436Updated last year
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆114Updated 4 years ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆151Updated 10 months ago
• BioSystemsUM / DeepMol
  DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
  ☆160Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆148Updated 9 months ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆193Updated last year
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆187Updated 3 years ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆217Updated 3 weeks 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…
  ☆175Updated 5 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆168Updated 10 months ago
• 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…
  ☆183Updated 3 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆198Updated 8 months ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆224Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 4 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆149Updated 3 weeks ago