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

QCElemental API
MoleculeFormatError
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MoleculeFormatError

exception qcelemental.MoleculeFormatError(msg)[source]: Error called when a molparse.from_string contains unparsable lines.

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