lmmentel / awesome-python-chemistry

Related projects: ⓘ

• hsiaoyi0504 / awesome-cheminformatics
  A curated list of Cheminformatics libraries and software.
  ☆680Updated 6 months ago
• mcs07 / PubChemPy
  Python wrapper for the PubChem PUG REST API.
  ☆383Updated 5 months ago
• Mariewelt / OpenChem
  OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
  ☆669Updated 9 months ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆584Updated this week
• PatWalters / practical_cheminformatics_tutorials
  Practical Cheminformatics Tutorials
  ☆785Updated 3 weeks ago
• nglviewer / nglview
  Jupyter widget to interactively view molecular structures and trajectories
  ☆812Updated 2 weeks ago
• bjodah / chempy
  ⚗ A package useful for chemistry written in Python
  ☆546Updated this week
• openbabel / openbabel
  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
  ☆1,056Updated last month
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆959Updated last week
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆748Updated 2 months ago
• chainer / chainer-chemistry
  Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
  ☆629Updated last year
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆354Updated 7 months ago
• rdkit / rdkit
  The official sources for the RDKit library
  ☆2,592Updated this week
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆324Updated this week
• tilde-lab / awesome-materials-informatics
  Curated list of known efforts in materials informatics, i.e. in modern materials science
  ☆368Updated 2 months ago
• oddt / oddt
  Open Drug Discovery Toolkit
  ☆410Updated last year
• MDAnalysis / mdanalysis
  MDAnalysis is a Python library to analyze molecular dynamics simulations.
  ☆1,287Updated last week
• whitead / dmol-book
  Deep learning for molecules and materials book
  ☆606Updated last year
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆453Updated 3 months ago
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆250Updated last month
• chembl / chembl_webresource_client
  Official Python client for accessing ChEMBL API
  ☆372Updated 6 months ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆568Updated last week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆213Updated 4 years ago
• hackingmaterials / matminer
  Data mining for materials science
  ☆466Updated this week
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆383Updated 2 weeks ago
• weisscharlesj / SciCompforChemists
  Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the…
  ☆215Updated this week
• pyscf / pyscf
  Python module for quantum chemistry
  ☆1,200Updated 2 weeks ago
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆254Updated last year
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆496Updated 2 weeks ago
• ReactionMechanismGenerator / RMG-Py
  Python version of the amazing Reaction Mechanism Generator (RMG).
  ☆382Updated this week