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 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 5 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆107Updated last month
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 7 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆130Updated 3 weeks ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 5 months ago
• isayevlab / AIMNet2
  ☆150Updated last year
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆182Updated last week
• NREL / m2p
  ☆34Updated 3 months ago
• zotko / xyz2graph
  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
  ☆86Updated 2 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆82Updated last month
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 11 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆69Updated 4 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆76Updated last year
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆124Updated 3 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆64Updated last month
• uiocompcat / tmQM
  tmQM dataset files
  ☆55Updated 7 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆66Updated 3 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆129Updated this week
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• isayevlab / aimnetcentral
  ☆41Updated last month
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆61Updated 11 months ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated this week