QCElemental
0.28.0

Getting Started

  • Install QCElemental

Quantities

  • Physical Constants
  • Periodic Table
  • Covalent Radii
  • van der Waals Radii

QCSchema Models

  • Overview
  • Molecule
  • AtomicResult
  • Common

Developer Documentation

  • QCElemental API
  • Changelog
QCElemental
  • Overview: module code

All modules for which code is available

  • qcelemental.covalent_radii
  • qcelemental.datum
  • qcelemental.exceptions
  • qcelemental.models.align
  • qcelemental.models.basemodels
  • qcelemental.models.basis
  • qcelemental.models.common_models
  • qcelemental.models.molecule
  • qcelemental.models.procedures
  • qcelemental.models.results
  • qcelemental.molparse.chgmult
  • qcelemental.molparse.from_arrays
  • qcelemental.molparse.from_schema
  • qcelemental.molparse.from_string
  • qcelemental.molparse.nucleus
  • qcelemental.molparse.to_schema
  • qcelemental.molparse.to_string
  • qcelemental.molutil.align
  • qcelemental.molutil.connectivity
  • qcelemental.molutil.molecular_formula
  • qcelemental.physical_constants.context
  • qcelemental.testing
  • qcelemental.vanderwaals_radii

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