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 …
  ☆99Updated 2 weeks ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 7 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆33Updated 7 months ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆60Updated this week
• Masker-Li / ChemSelML
  A trivial demo of chemical regioselectivity prediction via machine learning
  ☆12Updated 8 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• qcscine / chemoton
  ☆45Updated 5 months ago
• hjkgrp / MOFSimplify
  The MOF website for property prediction and community engagement.
  ☆29Updated this week
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆40Updated 2 years ago
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆93Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated last week
• qcscine / molassembler
  Chemoinformatics toolkit with support for inorganic molecules
  ☆33Updated 5 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆168Updated last month
• selimsami / qforce
  ☆57Updated 3 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 3 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆39Updated 10 months ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated 2 months ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆11Updated 5 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆31Updated last month
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆49Updated 2 years ago
• duartegroup / metallicious
  ☆16Updated 3 months ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆96Updated 2 weeks ago
• TUHH-TVT / openCOSMO-RS_py
  ☆62Updated 2 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated this week
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• tobacco-mofs / tobacco_1.0
  ☆16Updated 7 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆66Updated this week
• NREL / m2p
  ☆28Updated 6 months ago