Alternatives and similar repositories for CASCADE

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

• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆48Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 10 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆37Updated 3 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated last month
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆15Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆102Updated this week
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 4 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆76Updated this week
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆68Updated 3 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆122Updated 2 years ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆76Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 6 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆77Updated last week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆179Updated last week
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 2 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆106Updated last week
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 11 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆44Updated 3 years ago