Alternatives and similar repositories for bde:

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

• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆57Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆57Updated 6 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 weeks ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 10 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated this week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆66Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆93Updated 4 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆75Updated last year
• 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
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated last week
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• Mishima-syk / psikit
  psi4+RDKit
  ☆99Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆44Updated 3 months ago
• coleygroup / sparrow
  ☆46Updated last week
• yanfeiguan / QM_descriptors_calculation
  ☆15Updated 3 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆74Updated 11 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated 2 weeks ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆45Updated 2 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆45Updated 6 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆63Updated this week
• NREL / m2p
  ☆28Updated 7 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 5 months ago