Alternatives and similar repositories for edboplus:

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

• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆90Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆33Updated 7 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 3 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆59Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆31Updated last month
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆103Updated 3 weeks ago
• NREL / m2p
  ☆28Updated 6 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆20Updated 5 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆65Updated last month
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆168Updated last month
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆45Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆61Updated this week
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆136Updated 2 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 7 months ago
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆127Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆72Updated 10 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆68Updated 2 months ago
• Isra3l / ligpargen
  ☆61Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆62Updated 3 weeks ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆65Updated 3 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆44Updated this week
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆57Updated 6 months ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆42Updated 4 years ago