Alternatives and similar repositories for edboplus

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

• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated this week
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆84Updated this week
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆113Updated 3 months ago
• NREL / m2p
  ☆35Updated 5 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆212Updated last week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 9 months ago
• zhaoqy1996 / YARP
  ☆49Updated 3 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆125Updated last month
• qcscine / chemoton
  ☆54Updated 2 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 2 months ago
• isayevlab / AIMNet2
  ☆154Updated last year
• Isra3l / ligpargen
  ☆78Updated last year
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆115Updated last month
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆163Updated 3 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆203Updated last week
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆129Updated 2 weeks ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆24Updated 6 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 3 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆33Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆65Updated 2 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 weeks ago
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆28Updated 3 weeks ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆105Updated 7 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆91Updated last month
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆34Updated 3 months ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆37Updated 3 years ago