Table of Contents# Introduction molli: Molecular Toolbox Library About molli Installation Testing the installation Configuration Hello, World! Overview Input and output Visualization capabilities Detailed Package Documentation molli.chem Atom Element ElementLike IMPLICIT_VALENCE AtomType AtomStereo AtomGeom Atom AtomLike Promolecule PromoleculeLike Classifications for Types of Atoms AtomType: AtomStereo AtomGeom Bond BondType BondStereo Bond Connectivity Ensemble ConformerEnsemble Conformer Geometry DistanceUnit CartesianGeometry Legacy ensemble_from_molli_old_xml() Library MoleculeLibrary ConformerLibrary Molecule Molecule StructureLike Structure Structure Substructure molli.data Atomic Weights Color CPKs Covalent Radii for Single Bonds Covalent Radii for Grimme’s definition Electron Affinities Electron Groups Van der Waals Radii molli.descriptor ASO aso2() COV_CN dftd_coordination_number() GBCA molli.external RDKit OpenBabel molli.ftypes CDXML Parser CDXMLSyntaxWarning validate_label() validate_fragment() molli.math Rotation rotation_matrix_from_vectors() rotation_matrix_from_axis() Command Line Reference MOLLI 1.0 Command Line About this tutorial Basic structure of molli package. Command line Molli Cookbook Welcome to MOLLI 1.0 About this tutorial Basic structure of molli package. Command line Basic objects Assigning Atoms Bond Deletion MOLLI Libraries Grid Creation Reading ChemDraw files OpenBabel interface RDKit interface Visualizaing Molecules with Pyvista MatplotLib Miscellaneous Inheritance Diagram for Molli Extensions Indices and tables# Index Module Index Search Page