Alternatives and similar repositories for practical_cheminformatics_tutorials

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

• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆918Updated this week
• MolecularAI / REINVENT4
  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
  ☆573Updated 3 weeks ago
• pablo-arantes / making-it-rain
  Cloud-based molecular simulations for everyone
  ☆447Updated this week
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆436Updated last year
• chembl / chembl_webresource_client
  Official Python client for accessing ChEMBL API
  ☆420Updated 8 months ago
• pharmai / plip
  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …
  ☆588Updated 3 months ago
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆585Updated 2 weeks ago
• gnina / gnina
  A deep learning framework for molecular docking
  ☆779Updated last month
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆512Updated last year
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆799Updated 4 months ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆443Updated last month
• AspirinCode / papers-for-molecular-design-using-DL
  List of Molecular and Material design using Generative AI and Deep Learning
  ☆870Updated last week
• MolecularAI / aizynthfinder
  A tool for retrosynthetic planning
  ☆728Updated 3 months ago
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆299Updated 2 years ago
• mcs07 / PubChemPy
  Python wrapper for the PubChem PUG REST API.
  ☆462Updated 3 weeks ago
• ccsb-scripps / AutoDock-Vina
  AutoDock Vina
  ☆816Updated this week
• hsiaoyi0504 / awesome-cheminformatics
  A curated list of Cheminformatics libraries and software.
  ☆784Updated last year
• gcorso / DiffDock
  Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
  ☆1,332Updated 5 months ago
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆391Updated last year
• PatWalters / resources_2025
  Machine Learning in Drug Discovery Resources 2024
  ☆239Updated 5 months ago
• LPDI-EPFL / masif
  MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
  ☆689Updated last year
• MolecularAI / Reinvent
  ☆363Updated 4 months ago
• oddt / oddt
  Open Drug Discovery Toolkit
  ☆450Updated 2 years ago
• ecrl / padelpy
  A Python wrapper for PaDEL-Descriptor software
  ☆215Updated 5 months ago
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆476Updated last year
• chemprop / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆2,120Updated 2 weeks ago
• prody / ProDy
  A Python Package for Protein Dynamics Analysis
  ☆505Updated last month
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆436Updated last month
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆338Updated 4 months ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆666Updated last week