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
  ☆877Updated this week
• MolecularAI / REINVENT4
  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
  ☆500Updated last week
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆410Updated last year
• pharmai / plip
  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …
  ☆548Updated last month
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆287Updated 2 years ago
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆497Updated last year
• pablo-arantes / making-it-rain
  Cloud-based molecular simulations for everyone
  ☆437Updated last week
• chembl / chembl_webresource_client
  Official Python client for accessing ChEMBL API
  ☆405Updated 4 months ago
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆758Updated last month
• ccsb-scripps / AutoDock-Vina
  AutoDock Vina
  ☆747Updated last week
• PatWalters / resources_2025
  Machine Learning in Drug Discovery Resources 2024
  ☆219Updated last month
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆421Updated this week
• AspirinCode / papers-for-molecular-design-using-DL
  List of Molecular and Material design using Generative AI and Deep Learning
  ☆817Updated this week
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆356Updated 9 months ago
• openmm / pdbfixer
  PDBFixer fixes problems in PDB files
  ☆548Updated 3 months ago
• gnina / gnina
  A deep learning framework for molecular docking
  ☆731Updated this week
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆333Updated last month
• ecrl / padelpy
  A Python wrapper for PaDEL-Descriptor software
  ☆206Updated last month
• oddt / oddt
  Open Drug Discovery Toolkit
  ☆438Updated 2 years ago
• pb3lab / ibm3202
  Google Colab Tutorials for IBM3202
  ☆259Updated 7 months ago
• hsiaoyi0504 / awesome-cheminformatics
  A curated list of Cheminformatics libraries and software.
  ☆752Updated last year
• MolecularAI / Reinvent
  ☆355Updated 3 weeks ago
• AngelRuizMoreno / Jupyter_Dock
  Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…
  ☆268Updated last year
• MolecularAI / aizynthfinder
  A tool for retrosynthetic planning
  ☆678Updated 2 months ago
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆301Updated last year
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆458Updated last year
• ccsb-scripps / AutoDock-GPU
  AutoDock for GPUs and other accelerators
  ☆481Updated 4 months ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆321Updated 4 years ago
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆264Updated 3 weeks ago
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆229Updated last year