Alternatives and similar repositories for awesome-python-chemistry

Users that are interested in awesome-python-chemistry are comparing it to the libraries listed below

• hsiaoyi0504 / awesome-cheminformatics
  A curated list of Cheminformatics libraries and software.
  ☆812Updated last year
• openbabel / openbabel
  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
  ☆1,259Updated 9 months ago
• mcs07 / PubChemPy
  Python wrapper for the PubChem PUG REST API.
  ☆476Updated 3 months ago
• PatWalters / practical_cheminformatics_tutorials
  Practical Cheminformatics Tutorials
  ☆1,147Updated 2 weeks ago
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆1,116Updated last week
• bjodah / chempy
  ⚗ A package useful for chemistry written in Python
  ☆623Updated 3 months ago
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆943Updated this week
• nglviewer / nglview
  Jupyter widget to interactively view molecular structures and trajectories
  ☆901Updated 2 months ago
• Mariewelt / OpenChem
  OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
  ☆732Updated 2 years ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆733Updated 2 weeks ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆680Updated last week
• oddt / oddt
  Open Drug Discovery Toolkit
  ☆459Updated 3 years ago
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆451Updated last year
• pyscf / pyscf
  Python module for quantum chemistry
  ☆1,497Updated last week
• MDAnalysis / mdanalysis
  MDAnalysis is a Python library to analyze molecular dynamics simulations.
  ☆1,505Updated 2 weeks ago
• MolecularAI / aizynthfinder
  A tool for retrosynthetic planning
  ☆762Updated 2 weeks ago
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆522Updated last year
• tilde-lab / awesome-materials-informatics
  Curated list of known efforts in materials informatics, i.e. in modern materials science
  ☆479Updated 4 months ago
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆894Updated this week
• chemprop / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆2,209Updated last month
• schrodinger / pymol-open-source
  Open-source foundation of the user-sponsored PyMOL molecular visualization system.
  ☆1,539Updated this week
• rdkit / rdkit
  The official sources for the RDKit library
  ☆3,218Updated this week
• chainer / chainer-chemistry
  Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
  ☆678Updated 2 years ago
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆382Updated this week
• gnina / gnina
  A deep learning framework for molecular docking
  ☆819Updated this week
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆303Updated 2 years ago
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆815Updated 7 months ago
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆237Updated 5 years ago
• ParmEd / ParmEd
  Parameter/topology editor and molecular simulator
  ☆442Updated 4 months ago
• weisscharlesj / SciCompforChemists
  Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…
  ☆301Updated 2 months ago