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.
  ☆94Updated 6 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 6 months ago
• NREL / m2p
  ☆29Updated 9 months ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆108Updated last week
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆72Updated this week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated 3 months ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆23Updated this week
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆51Updated 4 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆23Updated 8 months ago
• paulrobustelli / CHEM101.6
  ☆124Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆35Updated 10 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆47Updated 3 weeks ago
• coleygroup / sparrow
  ☆50Updated last week
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆141Updated 4 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆172Updated last week
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆23Updated 2 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated 3 weeks ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆59Updated 8 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆71Updated 4 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 2 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆61Updated 3 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆67Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆67Updated last year
• zotko / xyz2graph
  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
  ☆86Updated last month
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆133Updated 3 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 2 years ago