Alternatives and similar repositories for chemlib

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

• materialsproject / reaction-network
  Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …
  ☆123Updated last year
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆90Updated 4 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆118Updated 3 weeks ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆216Updated last month
• lab-cosmo / chemiscope
  An interactive structure/property explorer for materials and molecules
  ☆167Updated this week
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆109Updated 7 months ago
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆281Updated last month
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆121Updated this week
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆75Updated 7 months ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 5 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆57Updated last year
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆92Updated 3 weeks ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• zotko / xyz2graph
  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
  ☆86Updated 5 months ago
• qcscine / chemoton
  ☆58Updated 4 months ago
• dan2097 / opsin
  Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
  ☆193Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆64Updated 2 years ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆171Updated 2 months ago
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 4 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆210Updated this week
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆71Updated 3 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆87Updated this week
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆82Updated 3 months ago
• polysimtools / pysimm
  python simulation interface for molecular modeling
  ☆103Updated 3 years ago
• aspuru-guzik-group / gpHSP
  Code to build a probabilistic predictive model for HSP
  ☆37Updated 3 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆196Updated 3 weeks ago
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆112Updated 4 years ago
• lamalab-org / PolyMetriX
  PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.
  ☆39Updated 2 months ago
• ReactionMechanismGenerator / T3
  The Tandem Tool (T3) for automated chemical kinetic model development
  ☆14Updated this week