Index

_

__add__() (Formula method) __class_getitem__ (DataArray attribute) (IsotopeDistribution attribute) __contains__() (DataArray method) (Elements method) (IsotopeDistribution method) (Synonyms method) __eq__() (Atom method) (Bond method) (Compound method) (DataArray method) (Formula method) (IsotopeDistribution method) (Species method) __float__() (Constant method) __getitem__() (DataArray method) (Elements method) (IsotopeDistribution method) __iadd__() (Formula method) __imul__() (Formula method) __int__() (Constant method) __isub__() (Formula method) __iter__() (DataArray method) (Elements method) (IsotopeDistribution method) __len__() (DataArray method) (Elements method) (IsotopeDistribution method)

__mul__() (Formula method) __new__() (PubChemProperty static method) __radd__() (Formula method) __repr__() (Atom method) (Bond method) (Compound method), [1] (Constant method) (DataArray method) (Element method) (Elements method) (Formula method) (Isotope method) (IsotopeDistribution method) (PropData method) __rmul__() (Formula method) __rsub__() (Formula method) __setitem__() (Formula method) __str__() (Composition method) (Compound method) (DataArray method) (Element method) (Elements method) (Formula method) (Isotope method) (IsotopeDistribution method) (PubChemHTTPError method) __sub__() (Formula method)

A

attr_name (namedtuple field) PropData (namedtuple in chemistry_tools.pubchem.properties) Abundance (IsoDistSort attribute) abundance() (Isotope property) Ac (in module chemistry_tools.elements.actinides) add_alternate_spelling() (Elements method) Ag (in module chemistry_tools.elements.transition_metals) Al (in module chemistry_tools.elements.triels) ALIGNED (CoordinateType attribute) allclose() (in module chemistry_tools.units) Am (in module chemistry_tools.elements.actinides) append() (Synonyms method) Ar (in module chemistry_tools.elements.noble_gases) As (in module chemistry_tools.elements.pnictogens) as_array() (Composition method) (DataArray method) (IsotopeDistribution method) as_csv() (DataArray method) (IsotopeDistribution method)

as_dataframe() (DataArray method) (IsotopeDistribution method) as_isotope() (HeavyHydrogen property) as_latex() (in module chemistry_tools.units) as_quantity() (Constant method) as_table() (DataArray method) (IsotopeDistribution method) async_get() (in module chemistry_tools.pubchem.pug_rest) At (in module chemistry_tools.elements.halogens) atmrad() (Element property) Atom (class in chemistry_tools.pubchem.atom) atomic_mass_constant (in module chemistry_tools.constants) atoms() (Compound property) Au (in module chemistry_tools.elements.transition_metals) AUGMENTED (CoordinateType attribute) average_mass() (Formula property) average_mz() (Formula property) avogadro_number (in module chemistry_tools.constants)

B

B (in module chemistry_tools.elements.triels) Ba (in module chemistry_tools.elements.alkaline_earth_metals) BadRequestError Be (in module chemistry_tools.elements.alkaline_earth_metals) Bh (in module chemistry_tools.elements.transition_metals) Bi (in module chemistry_tools.elements.pnictogens)

Bk (in module chemistry_tools.elements.actinides) block() (Element property) boltzmann_constant (in module chemistry_tools.constants) Bond (class in chemistry_tools.pubchem.bond) bonds() (Compound property) Br (in module chemistry_tools.elements.halogens)

C

C (in module chemistry_tools.elements.tetrels) (in module chemistry_tools.pubchem.compound) Ca (in module chemistry_tools.elements.alkaline_earth_metals) cache (in module chemistry_tools.cache) cache_dir (in module chemistry_tools.cache) cached_requests (in module chemistry_tools.cache) cactvs_fingerprint() (Compound property) canonical_smiles() (Compound property) canonicalized() (Compound property) cas_from_iupac_name() (in module chemistry_tools.names) cas_int_to_string() (in module chemistry_tools.cas) cas_string_to_int() (in module chemistry_tools.cas) Cd (in module chemistry_tools.elements.transition_metals) Ce (in module chemistry_tools.elements.lanthanides) Cf (in module chemistry_tools.elements.actinides) charge() (Compound property), [1] check_cas_number() (in module chemistry_tools.cas) chemistry_tools.cache module chemistry_tools.cas module chemistry_tools.constants module chemistry_tools.elements module chemistry_tools.elements.actinides module chemistry_tools.elements.alkali_metals module chemistry_tools.elements.alkaline_earth_metals module chemistry_tools.elements.chalcogens module chemistry_tools.elements.classes module chemistry_tools.elements.halogens module chemistry_tools.elements.lanthanides module chemistry_tools.elements.noble_gases module chemistry_tools.elements.pnictogens module chemistry_tools.elements.tetrels module chemistry_tools.elements.transition_metals module chemistry_tools.elements.triels module chemistry_tools.formulae module chemistry_tools.formulae.composition module chemistry_tools.formulae.compound module chemistry_tools.formulae.dataarray module chemistry_tools.formulae.formula module chemistry_tools.formulae.html module chemistry_tools.formulae.iso_dist module chemistry_tools.formulae.latex module chemistry_tools.formulae.parser module chemistry_tools.formulae.species module

chemistry_tools.formulae.unicode module chemistry_tools.formulae.utils module chemistry_tools.names module chemistry_tools.pubchem module chemistry_tools.pubchem.atom module chemistry_tools.pubchem.bond module chemistry_tools.pubchem.compound module chemistry_tools.pubchem.description module chemistry_tools.pubchem.enums module chemistry_tools.pubchem.errors module chemistry_tools.pubchem.full_record module chemistry_tools.pubchem.images module chemistry_tools.pubchem.lookup module chemistry_tools.pubchem.properties module chemistry_tools.pubchem.pug_rest module chemistry_tools.pubchem.synonyms module chemistry_tools.pubchem.utils module chemistry_tools.spectrum_similarity module chemistry_tools.units module CID (PubChemNamespace attribute) cid() (Compound property) Cl (in module chemistry_tools.elements.halogens) clear_cache() (in module chemistry_tools.cache) Cm (in module chemistry_tools.elements.actinides) cm3 (in module chemistry_tools.units) Cn (in module chemistry_tools.elements.transition_metals) Co (in module chemistry_tools.elements.transition_metals) COMPACT (CoordinateType attribute) compare_equality() (in module chemistry_tools.units) COMPLEX (BondType attribute) Composition (class in chemistry_tools.formulae.composition) composition() (Formula property) Compound (class in chemistry_tools.formulae.compound) (class in chemistry_tools.pubchem.compound) compounds_to_frame() (in module chemistry_tools.pubchem.compound) COMPUTED (CoordinateType attribute) Constant (class in chemistry_tools.constants) coordinate_type() (Atom property) (Compound property) copy() (DataArray method) (Formula method) (IsotopeDistribution method) (Species method) count (CompositionSort attribute) covrad() (Element property) Cr (in module chemistry_tools.elements.transition_metals) create_array() (in module chemistry_tools.spectrum_similarity) Cs (in module chemistry_tools.elements.alkali_metals) CSV (PubChemFormats attribute) Cu (in module chemistry_tools.elements.transition_metals)

D

description (namedtuple field) PropData (namedtuple in chemistry_tools.pubchem.properties) dtype (namedtuple field) PubChemProperty (namedtuple in chemistry_tools.pubchem.properties) DataArray (class in chemistry_tools.formulae.dataarray) DATIVE (BondType attribute) Db (in module chemistry_tools.elements.transition_metals) density() (Element property)

description() (Element property) dimension_codes (in module chemistry_tools.units) dm (in module chemistry_tools.units) dm3 (in module chemistry_tools.units) do_rest_get() (in module chemistry_tools.pubchem.pug_rest) DOUBLE (BondType attribute) Ds (in module chemistry_tools.elements.transition_metals) Dy (in module chemistry_tools.elements.lanthanides)

E

eleaffin() (Element property) eleconfig() (Element property) eleconfig_dict() (Element property) electron_radius (in module chemistry_tools.constants) electrons() (Element property) Element (class in chemistry_tools.elements.classes) element() (Atom property) Elements (class in chemistry_tools.elements.classes) elements() (Compound property) (Formula property)

eleneg() (Element property) eleshells() (Element property) empirical_formula() (Formula property) (Species property) Er (in module chemistry_tools.elements.lanthanides) Es (in module chemistry_tools.elements.actinides) Eu (in module chemistry_tools.elements.lanthanides) exact_mass() (Formula property) exactmass() (Element property) EXPERIMENTAL (CoordinateType attribute)

F

F (in module chemistry_tools.elements.halogens) (in module chemistry_tools.formulae.formula) faraday_constant (in module chemistry_tools.constants) Fe (in module chemistry_tools.elements.transition_metals) fingerprint() (Compound property) Fl (in module chemistry_tools.elements.tetrels) Fm (in module chemistry_tools.elements.actinides) force_valid_properties() (in module chemistry_tools.pubchem.properties) format_si_units() (in module chemistry_tools.units) format_string() (in module chemistry_tools.pubchem.utils) (in module chemistry_tools.units)

Formula (class in chemistry_tools.formulae.formula) (IsoDistSort attribute) Fr (in module chemistry_tools.elements.alkali_metals) from_cid() (Compound class method) from_kwargs() (Formula class method) (Species class method) from_mass_fractions() (Formula class method) from_string() (Formula class method) (Species class method) fromkeys() (DataArray class method) (IsotopeDistribution class method)

G

Ga (in module chemistry_tools.elements.triels) Gd (in module chemistry_tools.elements.lanthanides) Ge (in module chemistry_tools.elements.tetrels) get() (DataArray method) (IsotopeDistribution method) get_common_name() (in module chemistry_tools.pubchem.description) get_compound_id() (in module chemistry_tools.pubchem.description) get_compounds() (in module chemistry_tools.pubchem.lookup) get_description() (in module chemistry_tools.pubchem.description) get_full_json() (in module chemistry_tools.pubchem.pug_rest) get_iupac_name() (Compound method) (in module chemistry_tools.pubchem.description)

get_IUPAC_parts() (in module chemistry_tools.names) get_IUPAC_sort_order() (in module chemistry_tools.names) get_mz() (Formula method) get_properties() (Compound method) (in module chemistry_tools.pubchem.properties) get_property() (Compound method) (in module chemistry_tools.pubchem.properties) get_sorted_parts() (in module chemistry_tools.names) get_structure_image() (in module chemistry_tools.pubchem.images) get_synonyms() (in module chemistry_tools.pubchem.synonyms) GNU Lesser General Public License v3.0, [1] group() (Element property) GROUPS (in module chemistry_tools.formulae.utils)

H

has_full_record() (Compound property) He (in module chemistry_tools.elements.noble_gases) HeavyHydrogen (class in chemistry_tools.elements.classes) Hf (in module chemistry_tools.elements.transition_metals) Hg (in module chemistry_tools.elements.transition_metals) hill_formula() (Formula property) (Species property)

hill_order() (in module chemistry_tools.formulae.utils) Ho (in module chemistry_tools.elements.lanthanides) Hs (in module chemistry_tools.elements.transition_metals) html_subscript() (in module chemistry_tools.formulae.html) html_superscript() (in module chemistry_tools.formulae.html) HTTP_ERROR_CODES (in module chemistry_tools.pubchem.errors) HTTPTimeoutError

I

I (in module chemistry_tools.elements.halogens) In (in module chemistry_tools.elements.triels) INCHIKEY (PubChemNamespace attribute) ionenergy() (Element property) IONIC (BondType attribute) Ir (in module chemistry_tools.elements.transition_metals) is_valid_value() (CoordinateType class method) (PubChemFormats class method) (PubChemNamespace class method) Isotope (class in chemistry_tools.elements.classes)

isotope_distribution() (Formula method) IsotopeDict (in module chemistry_tools.elements.classes) IsotopeDistribution (class in chemistry_tools.formulae.iso_dist) isotopes() (Element property) isotopic_composition_abundance() (Formula property) items() (DataArray method) (IsotopeDistribution method) iter_isotopologues() (Formula method) iupac_name() (Compound property) iupac_name_from_cas() (in module chemistry_tools.names)

J

JSON (PubChemFormats attribute)

K

K (in module chemistry_tools.elements.alkali_metals) keys() (DataArray method) (IsotopeDistribution method)

kilogray (in module chemistry_tools.units) kilojoule (in module chemistry_tools.units) Kr (in module chemistry_tools.elements.noble_gases)

L

label (namedtuple field) PubChemProperty (namedtuple in chemistry_tools.pubchem.properties) La (in module chemistry_tools.elements.lanthanides) latex_subscript() (in module chemistry_tools.formulae.latex) latex_superscript() (in module chemistry_tools.formulae.latex)

Li (in module chemistry_tools.elements.alkali_metals) lower_names() (Elements property) Lr (in module chemistry_tools.elements.actinides) Lu (in module chemistry_tools.elements.lanthanides) Lv (in module chemistry_tools.elements.chalcogens)

M

m3 (in module chemistry_tools.units) m_math_space (in module chemistry_tools.units) Mass (IsoDistSort attribute) mass() (Compound property) (Element property) (Formula property) (Isotope property) mass_fraction (CompositionSort attribute) mass_from_composition() (in module chemistry_tools.formulae.parser) massnumber() (Isotope property) Mc (in module chemistry_tools.elements.pnictogens) Md (in module chemistry_tools.elements.actinides) MethodNotAllowedError Mg (in module chemistry_tools.elements.alkaline_earth_metals) micromole (in module chemistry_tools.units) Mn (in module chemistry_tools.elements.transition_metals) Mo (in module chemistry_tools.elements.transition_metals) module chemistry_tools.cache chemistry_tools.cas chemistry_tools.constants chemistry_tools.elements chemistry_tools.elements.actinides chemistry_tools.elements.alkali_metals chemistry_tools.elements.alkaline_earth_metals chemistry_tools.elements.chalcogens chemistry_tools.elements.classes chemistry_tools.elements.halogens chemistry_tools.elements.lanthanides chemistry_tools.elements.noble_gases chemistry_tools.elements.pnictogens chemistry_tools.elements.tetrels chemistry_tools.elements.transition_metals chemistry_tools.elements.triels chemistry_tools.formulae chemistry_tools.formulae.composition chemistry_tools.formulae.compound chemistry_tools.formulae.dataarray chemistry_tools.formulae.formula chemistry_tools.formulae.html chemistry_tools.formulae.iso_dist chemistry_tools.formulae.latex chemistry_tools.formulae.parser chemistry_tools.formulae.species chemistry_tools.formulae.unicode chemistry_tools.formulae.utils chemistry_tools.names chemistry_tools.pubchem chemistry_tools.pubchem.atom chemistry_tools.pubchem.bond chemistry_tools.pubchem.compound chemistry_tools.pubchem.description chemistry_tools.pubchem.enums chemistry_tools.pubchem.errors chemistry_tools.pubchem.full_record chemistry_tools.pubchem.images chemistry_tools.pubchem.lookup chemistry_tools.pubchem.properties chemistry_tools.pubchem.pug_rest chemistry_tools.pubchem.synonyms chemistry_tools.pubchem.utils chemistry_tools.spectrum_similarity chemistry_tools.units

molal (in module chemistry_tools.units) molar_gas_constant (in module chemistry_tools.constants) molar_mass() (Compound method) molecular_formula() (Compound property) molecular_mass() (Compound property) molecular_weight() (Compound property) (Element property) monoisotopic_mass() (Formula property) most_probable_isotopic_composition() (Formula method) Mt (in module chemistry_tools.elements.transition_metals) multiplier_regex (in module chemistry_tools.names) mz() (Formula property)

N

name (namedtuple field) PropData (namedtuple in chemistry_tools.pubchem.properties) PubChemProperty (namedtuple in chemistry_tools.pubchem.properties) N (in module chemistry_tools.elements.pnictogens) n_atoms() (Formula property) n_elements() (Composition property) (Formula property) Na (in module chemistry_tools.elements.alkali_metals) name (Constant attribute) Name (PubChemNamespace attribute) name() (Element property) names() (Elements property) nanomolar (in module chemistry_tools.units) nanomole (in module chemistry_tools.units) Nb (in module chemistry_tools.elements.transition_metals)

Nd (in module chemistry_tools.elements.lanthanides) Ne (in module chemistry_tools.elements.noble_gases) neutron_mass (in module chemistry_tools.constants) neutrons() (Element property) Nh (in module chemistry_tools.elements.triels) Ni (in module chemistry_tools.elements.transition_metals) No (in module chemistry_tools.elements.actinides) no_isotope_hill_formula() (Formula property) nominal_mass() (Formula property) nominalmass() (Element property) (HeavyHydrogen property) normalize() (in module chemistry_tools.spectrum_similarity) NotFoundError Np (in module chemistry_tools.elements.actinides) number() (Element property)

O

O (in module chemistry_tools.elements.chalcogens) Og (in module chemistry_tools.elements.noble_gases)

Os (in module chemistry_tools.elements.transition_metals) oxistates() (Element property)

P

P (in module chemistry_tools.elements.pnictogens) Pa (in module chemistry_tools.elements.actinides) parse_atoms() (in module chemistry_tools.pubchem.atom) parse_bonds() (in module chemistry_tools.pubchem.bond) parse_description() (in module chemistry_tools.pubchem.description) parse_full_record() (in module chemistry_tools.pubchem.full_record) parse_properties() (in module chemistry_tools.pubchem.properties) Pb (in module chemistry_tools.elements.tetrels) Pd (in module chemistry_tools.elements.transition_metals) per100eV (in module chemistry_tools.units) period() (Element property) perMolar_perSecond (in module chemistry_tools.units) phase (Species attribute) plancks_constant (in module chemistry_tools.constants) plot() (SpectrumSimilarity method) Pm (in module chemistry_tools.elements.lanthanides) PNG (PubChemFormats attribute) Po (in module chemistry_tools.elements.chalcogens) Pr (in module chemistry_tools.elements.lanthanides) precache() (Compound method)

prefixes (in module chemistry_tools.constants) print_alignment() (SpectrumSimilarity method) PropData (namedtuple in chemistry_tools.pubchem.properties) attr_name (namedtuple field) description (namedtuple field) name (namedtuple field) type (namedtuple field) PROPERTY_MAP (in module chemistry_tools.pubchem.properties) protons() (Element property) Pt (in module chemistry_tools.elements.transition_metals) Pu (in module chemistry_tools.elements.actinides) PubChemHTTPError PubChemProperty (namedtuple in chemistry_tools.pubchem.properties) dtype (namedtuple field) label (namedtuple field) name (namedtuple field) source (namedtuple field) value (namedtuple field) Python Enhancement Proposals PEP 517

Q

QUADRUPLE (BondType attribute)

R

Ra (in module chemistry_tools.elements.alkaline_earth_metals) Rb (in module chemistry_tools.elements.alkali_metals) Re (in module chemistry_tools.elements.transition_metals) re_strings (in module chemistry_tools.names) rel_mass (CompositionSort attribute) Relative_Abundance (IsoDistSort attribute) request() (in module chemistry_tools.pubchem.pug_rest) ResponseParseError rest_get_description() (in module chemistry_tools.pubchem.description)

rest_get_full_record() (in module chemistry_tools.pubchem.full_record) rest_get_properties() (in module chemistry_tools.pubchem.properties) rest_get_properties_json() (in module chemistry_tools.pubchem.properties) rest_get_synonyms() (in module chemistry_tools.pubchem.synonyms) Rf (in module chemistry_tools.elements.transition_metals) Rg (in module chemistry_tools.elements.transition_metals) Rh (in module chemistry_tools.elements.transition_metals) Rn (in module chemistry_tools.elements.noble_gases) Ru (in module chemistry_tools.elements.transition_metals)

S

source (namedtuple field) PubChemProperty (namedtuple in chemistry_tools.pubchem.properties) S (in module chemistry_tools.elements.chalcogens) (in module chemistry_tools.formulae.species) Sb (in module chemistry_tools.elements.pnictogens) Sc (in module chemistry_tools.elements.transition_metals) score() (SpectrumSimilarity method) Se (in module chemistry_tools.elements.chalcogens) series() (Element property) ServerError set_coordinates() (Atom method) Sg (in module chemistry_tools.elements.transition_metals) Si (in module chemistry_tools.elements.tetrels) SI_base_registry (in module chemistry_tools.units) SINGLE (BondType attribute) Sm (in module chemistry_tools.elements.lanthanides) SMILES (PubChemNamespace attribute) smiles() (Compound property) Sn (in module chemistry_tools.elements.tetrels) sort_array_by_name() (in module chemistry_tools.names) sort_dataframe_by_name() (in module chemistry_tools.names)

sort_IUPAC_names() (in module chemistry_tools.names) Species (class in chemistry_tools.formulae.species) spectrum_similarity() (in module chemistry_tools.spectrum_similarity) SpectrumSimilarity (class in chemistry_tools.spectrum_similarity) speed_of_light (in module chemistry_tools.constants) split_isotope() (Elements method) (in module chemistry_tools.formulae.utils) Sr (in module chemistry_tools.elements.alkaline_earth_metals) STANDARDIZED (CoordinateType attribute) string_to_composition() (in module chemistry_tools.formulae.parser) string_to_html() (in module chemistry_tools.formulae.html) string_to_latex() (in module chemistry_tools.formulae.latex) string_to_unicode() (in module chemistry_tools.formulae.unicode) SUBMITTED (CoordinateType attribute) symbol (CompositionSort attribute) (Constant attribute) symbol() (Element property) symbols() (Elements property) Synonyms (class in chemistry_tools.pubchem.synonyms) synonyms() (Compound property) systematic_name() (Compound property)

T

type (namedtuple field) PropData (namedtuple in chemistry_tools.pubchem.properties) Ta (in module chemistry_tools.elements.transition_metals) Tb (in module chemistry_tools.elements.lanthanides) tboil() (Element property) Tc (in module chemistry_tools.elements.transition_metals) Te (in module chemistry_tools.elements.chalcogens) Th (in module chemistry_tools.elements.actinides) THREE_D (CoordinateType attribute) Ti (in module chemistry_tools.elements.transition_metals)

TimeoutError (in module chemistry_tools.pubchem.errors) Tl (in module chemistry_tools.elements.triels) Tm (in module chemistry_tools.elements.lanthanides) tmelt() (Element property) to_dict() (Atom method) (Bond method) to_series() (Compound method) total_mass() (Composition property) TRIPLE (BondType attribute) Ts (in module chemistry_tools.elements.halogens) TWO_D (CoordinateType attribute)

U

U (in module chemistry_tools.elements.actinides) umol_per_J (in module chemistry_tools.units) unicode_subscript() (in module chemistry_tools.formulae.unicode) unicode_superscript() (in module chemistry_tools.formulae.unicode) UnimplementedError unit (Constant attribute)

UNITS_ANGSTROMS (CoordinateType attribute) UNITS_NANOMETERS (CoordinateType attribute) UNITS_PIXEL (CoordinateType attribute) UNITS_POINTS (CoordinateType attribute) UNITS_STDBONDS (CoordinateType attribute) UNITS_UNKNOWN (CoordinateType attribute) UNKNOWN (BondType attribute)

V

value (namedtuple field) PubChemProperty (namedtuple in chemistry_tools.pubchem.properties) V (in module chemistry_tools.elements.transition_metals) vacuum_permittivity (in module chemistry_tools.constants) valid_properties (in module chemistry_tools.pubchem.properties)

validate() (Element method) value (Constant attribute) values() (DataArray method) (IsotopeDistribution method) vdwrad() (Element property)

W

W (in module chemistry_tools.elements.transition_metals)

X

Xe (in module chemistry_tools.elements.noble_gases)

XML (PubChemFormats attribute)

Y

Y (in module chemistry_tools.elements.transition_metals)

Yb (in module chemistry_tools.elements.lanthanides)

Z

Zn (in module chemistry_tools.elements.transition_metals)

Zr (in module chemistry_tools.elements.transition_metals)