Alternatives and similar repositories for CASCADE

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

• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆105Updated 7 months ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆37Updated 3 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆68Updated 2 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆109Updated 5 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated 2 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆85Updated last week
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated 3 weeks ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 3 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆50Updated 3 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆109Updated this week
• NREL / m2p
  ☆35Updated 5 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆104Updated 7 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆80Updated last week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆128Updated 3 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆72Updated last month
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆71Updated 6 months ago
• 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