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 …
  ☆52Updated 4 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated 2 weeks ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆34Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 3 weeks ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆52Updated 3 weeks ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 3 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆116Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆44Updated last week
• Mishima-syk / psikit
  psi4+RDKit
  ☆99Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆93Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆63Updated 2 weeks ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated 2 weeks ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆44Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆103Updated 5 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆71Updated last week
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆85Updated this week
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆139Updated 3 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆15Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆106Updated 2 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year