Alternatives and similar repositories for ML4MolEng_Spring2022

Users that are interested in ML4MolEng_Spring2022 are comparing it to the libraries listed below

• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated 2 months ago
• duartegroup / metallicious
  ☆17Updated 7 months ago
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆11Updated last month
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• materials-data-facility / llm-hackathon
  ☆9Updated last year
• aspuru-guzik-group / kraken
  Code to compute electronic and steric features to create a database of ligands and their properties
  ☆15Updated 3 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 8 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆12Updated 7 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆12Updated 9 months ago
• patonlab / molcomplex
  Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
  ☆14Updated 9 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated last month
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• qcscine / puffin
  ☆12Updated 9 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 7 months ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 2 months ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated 3 weeks ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• jpjanet / ML-chem-workshop
  ☆8Updated 5 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year