Index

A

afficher() (pyphyschemtools.PeriodicTable.TableauPeriodique method) afficher_quiz_nom() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) afficher_quiz_struct() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) aiThermo (class in pyphyschemtools.aithermo) analyze_lewis() (pyphyschemtools.cheminformatics.easy_rdkit method)

analyze_stereochemistry() (pyphyschemtools.cheminformatics.easy_rdkit method) analyze_symmetry() (pyphyschemtools.Chem3D.molView method) analyze_text_columns() (pyphyschemtools.survey.SurveyApp method) apply_css_style() (in module pyphyschemtools.visualID_Eng) ApplySecondeChance() (in module pyphyschemtools.tools4AS) Area (class in pyphyschemtools.units)

B

bg (class in pyphyschemtools.visualID_Eng) BLACK (pyphyschemtools.visualID_Eng.fg attribute) BLINK (pyphyschemtools.visualID_Eng.hl attribute) blink (pyphyschemtools.visualID_Eng.hl attribute) BLUE (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute)

BoiteAMoustachesByMentionEtParcours() (in module pyphyschemtools.tools4AS) BoiteAMoustachesByMentionEtParcoursHue() (in module pyphyschemtools.tools4AS) BOLD (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.hl attribute) bold (pyphyschemtools.visualID_Eng.hl attribute) build_admin_dashboard() (pyphyschemtools.survey.SurveyApp method) build_participant_form() (pyphyschemtools.survey.SurveyApp method)

C

categorizeY_2ohe() (in module pyphyschemtools.ML) centerTitle() (in module pyphyschemtools.core) centertxt() (in module pyphyschemtools.core) check_nom() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) check_struct() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) checkNoID_DuplicateID() (in module pyphyschemtools.tools4AS) chrono_show() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng) chrono_start() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng) chrono_stop() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng) clean_symbol() (in module pyphyschemtools.quantumChem_corner.cif2pos) clean_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers)

color (class in pyphyschemtools.visualID) (class in pyphyschemtools.visualID_Eng) ComparaisonMoyennesDMCC() (in module pyphyschemtools.tools4AS) concat2ApoG() (in module pyphyschemtools.tools4AS) concentrations() (pyphyschemtools.kinetics.KORD method) convert() (in module pyphyschemtools.quantumChem_corner.cif2pos) cp_g() (in module pyphyschemtools.quantumChem_corner.wrappers) cp_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers) CreationDfADMAJGH() (in module pyphyschemtools.tools4AS) crop_images() (in module pyphyschemtools.core) css_styling() (in module pyphyschemtools.tools4AS) (in module pyphyschemtools.visualID) CYAN (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute)

D

DARKCYAN (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute) DARKGRAY (pyphyschemtools.visualID_Eng.fg attribute) DARKRED (pyphyschemtools.visualID_Eng.bg attribute) DARKREDB (pyphyschemtools.visualID_Eng.bg attribute) data (pyphyschemtools.Chem3D.molView attribute)

Density (class in pyphyschemtools.units) descriptors (pyphyschemtools.cheminformatics.easy_rdkit property) detecter_delimiteur() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) diagnostics (pyphyschemtools.spectro.QuantitativeAnalysis attribute) display_md() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng) draw_consistent_svg() (pyphyschemtools.cheminformatics.easy_rdkit static method) dropColumnsByIndex() (in module pyphyschemtools.tools4AS)

E

e2Lists() (in module pyphyschemtools.sympyUtilities) easy_rdkit (class in pyphyschemtools.cheminformatics) enable_slider_css() (pyphyschemtools.survey.SurveyApp method)

end() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng) Energy (class in pyphyschemtools.units)

F

fetch_pubchem_data() (pyphyschemtools.cheminformatics.easy_rdkit method) fg (class in pyphyschemtools.visualID_Eng) fit() (pyphyschemtools.kinetics.kbasic method) (pyphyschemtools.kinetics.KORD method) fit_linear() (pyphyschemtools.spectro.QuantitativeAnalysis method) fix_cif() (in module pyphyschemtools.quantumChem_corner.pos2cif) (in module pyphyschemtools.quantumChem_corner.pos2xxx) (in module pyphyschemtools.quantumChem_corner.pos2xyz)

fix_xyz() (in module pyphyschemtools.quantumChem_corner.pos2cif) (in module pyphyschemtools.quantumChem_corner.pos2xxx) (in module pyphyschemtools.quantumChem_corner.pos2xyz) from_cid() (pyphyschemtools.cheminformatics.easy_rdkit class method) from_excel() (pyphyschemtools.spectro.QuantitativeAnalysis class method) FunctionalGroupExplorer (class in pyphyschemtools.orgachem) fuzzy_match() (pyphyschemtools.orgachem.FunctionalGroupExplorer method)

G

G0_theo() (pyphyschemtools.kinetics.KORD method) G1_theo() (pyphyschemtools.kinetics.KORD method) G2_theo() (pyphyschemtools.kinetics.KORD method) g_parser() (in module pyphyschemtools.quantumChem_corner.wrappers) generate() (pyphyschemtools.misc.QRCodeGenerator method) get_best_order() (pyphyschemtools.kinetics.KORD method) get_bounding_sphere() (pyphyschemtools.Chem3D.XYZData method) get_cage_volume() (pyphyschemtools.Chem3D.XYZData method) get_cavity_dimensions() (pyphyschemtools.Chem3D.XYZData method) get_center_of_geometry() (pyphyschemtools.Chem3D.XYZData method) get_center_of_mass() (pyphyschemtools.Chem3D.XYZData method)

get_coordination_numbers() (in module pyphyschemtools.nano) get_isomers() (pyphyschemtools.cheminformatics.easy_rdkit method) get_lives_html() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) get_match_svg() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) get_or_create_user_id() (pyphyschemtools.survey.SurveyApp method) get_ppct_data() (in module pyphyschemtools) get_qc_examples() (in module pyphyschemtools.core) gp2bw() (in module pyphyschemtools.quantumChem_corner.wrappers) GREEN (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute)

H

h_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers) halflife() (pyphyschemtools.kinetics.KORD method) hdelay() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng)

hdelay_ms() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng) Histogrammes() (in module pyphyschemtools.tools4AS) hl (class in pyphyschemtools.visualID_Eng)

I

init() (in module pyphyschemtools.visualID) (in module pyphyschemtools.visualID_Eng)

ITALIC (pyphyschemtools.visualID_Eng.hl attribute) italic (pyphyschemtools.visualID_Eng.hl attribute)

K

kabsch_rotate() (in module pyphyschemtools.quantumChem_corner.GScan_Analyzis) kbasic (class in pyphyschemtools.kinetics)

kdePlotByMentionEtParcours() (in module pyphyschemtools.tools4AS) KORD (class in pyphyschemtools.kinetics)

L

Length (class in pyphyschemtools.units) LIGHTBLUE (pyphyschemtools.visualID_Eng.bg attribute) LIGHTBLUEB (pyphyschemtools.visualID_Eng.bg attribute) LIGHTGRAY (pyphyschemtools.visualID_Eng.fg attribute) LIGHTGREEN (pyphyschemtools.visualID_Eng.bg attribute) LIGHTGREENB (pyphyschemtools.visualID_Eng.bg attribute) LIGHTRED (pyphyschemtools.visualID_Eng.bg attribute) LIGHTREDB (pyphyschemtools.visualID_Eng.bg attribute)

LIGHTYELLOW (pyphyschemtools.visualID_Eng.bg attribute) LIGHTYELLOWB (pyphyschemtools.visualID_Eng.bg attribute) list_drafts() (pyphyschemtools.survey.SurveyApp method) ListOfStableSurfaceCompositions() (pyphyschemtools.aithermo.aiThermo method) load_all_responses() (pyphyschemtools.survey.SurveyApp method) load_draft() (pyphyschemtools.survey.SurveyApp method) load_from_excel() (pyphyschemtools.kinetics.KORD static method) load_questions() (pyphyschemtools.survey.SurveyApp method)

M

main() (in module pyphyschemtools.quantumChem_corner.GScan_Analyzis) (in module pyphyschemtools.quantumChem_corner.pos2cif) (in module pyphyschemtools.quantumChem_corner.pos2xxx) (in module pyphyschemtools.quantumChem_corner.pos2xyz) manip_cell() (in module pyphyschemtools.quantumChem_corner.wrappers) Mass (class in pyphyschemtools.units) MentionAuModule() (in module pyphyschemtools.tools4AS) mentionD() (in module pyphyschemtools.tools4AS) model (pyphyschemtools.spectro.QuantitativeAnalysis attribute), [1] module pyphyschemtools pyphyschemtools.aithermo pyphyschemtools.Chem3D pyphyschemtools.cheminformatics pyphyschemtools.core pyphyschemtools.kinetics pyphyschemtools.misc pyphyschemtools.ML pyphyschemtools.nano pyphyschemtools.orgachem pyphyschemtools.PeriodicTable pyphyschemtools.quantumChem_corner pyphyschemtools.quantumChem_corner.cif2pos pyphyschemtools.quantumChem_corner.GScan_Analyzis pyphyschemtools.quantumChem_corner.pos2cif pyphyschemtools.quantumChem_corner.pos2xxx pyphyschemtools.quantumChem_corner.pos2xyz pyphyschemtools.quantumChem_corner.wrappers pyphyschemtools.spectro pyphyschemtools.survey pyphyschemtools.sympyUtilities pyphyschemtools.tools4AS pyphyschemtools.units pyphyschemtools.utils pyphyschemtools.utils.pipManagement pyphyschemtools.visualID pyphyschemtools.visualID_Eng

mol_to_svg() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) MolarMass (class in pyphyschemtools.units) molView (class in pyphyschemtools.Chem3D)

N

next_nom() (pyphyschemtools.orgachem.FunctionalGroupExplorer method)

next_struct() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) nomsFr (pyphyschemtools.PeriodicTable.TableauPeriodique attribute)

O

OFF (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.bg attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute) (pyphyschemtools.visualID_Eng.hl attribute)

on_lang_change() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) on_survival_change() (pyphyschemtools.orgachem.FunctionalGroupExplorer method)

P

parcours() (in module pyphyschemtools.tools4AS) parse() (pyphyschemtools.units.PhysicalQuantity class method) patch_elements() (pyphyschemtools.PeriodicTable.TableauPeriodique method) PhysicalQuantity (class in pyphyschemtools.units) plot() (pyphyschemtools.kinetics.kbasic method) plot_all_fits() (pyphyschemtools.kinetics.KORD method) plot_calibration() (pyphyschemtools.spectro.QuantitativeAnalysis method) plot_grid_from_df() (pyphyschemtools.cheminformatics.easy_rdkit static method) plot_palette() (pyphyschemtools.aithermo.aiThermo method) plot_spider_multi() (pyphyschemtools.survey.SurveyApp method) plot_surface() (pyphyschemtools.aithermo.aiThermo method) plotAbs_lambda_exp() (pyphyschemtools.spectro.SpectrumSimulator method) plotAbs_lambda_TDDFT() (pyphyschemtools.spectro.SpectrumSimulator method) plotEps_lambda_TDDFT() (pyphyschemtools.spectro.SpectrumSimulator method) plotTauxADMasBars() (in module pyphyschemtools.tools4AS) plotTDDFTSpectrum() (pyphyschemtools.spectro.SpectrumSimulator method) predict() (pyphyschemtools.spectro.QuantitativeAnalysis method) Pressure (class in pyphyschemtools.units) print_questions_summary() (pyphyschemtools.survey.SurveyApp method) PrintLatexStyleSymPyEquation() (in module pyphyschemtools.sympyUtilities) prop() (pyphyschemtools.PeriodicTable.TableauPeriodique method) PURPLE (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute) pyphyschemtools module pyphyschemtools.aithermo module pyphyschemtools.Chem3D module pyphyschemtools.cheminformatics module pyphyschemtools.core module pyphyschemtools.kinetics module pyphyschemtools.misc module pyphyschemtools.ML module

pyphyschemtools.nano module pyphyschemtools.orgachem module pyphyschemtools.PeriodicTable module pyphyschemtools.quantumChem_corner module pyphyschemtools.quantumChem_corner.cif2pos module pyphyschemtools.quantumChem_corner.GScan_Analyzis module pyphyschemtools.quantumChem_corner.pos2cif module pyphyschemtools.quantumChem_corner.pos2xxx module pyphyschemtools.quantumChem_corner.pos2xyz module pyphyschemtools.quantumChem_corner.wrappers module pyphyschemtools.spectro module pyphyschemtools.survey module pyphyschemtools.sympyUtilities module pyphyschemtools.tools4AS module pyphyschemtools.units module pyphyschemtools.utils module pyphyschemtools.utils.pipManagement module pyphyschemtools.visualID module pyphyschemtools.visualID_Eng module

Q

QRCodeGenerator (class in pyphyschemtools.misc)

QuantitativeAnalysis (class in pyphyschemtools.spectro)

R

read() (pyphyschemtools.kinetics.kbasic method) read_excel() (in module pyphyschemtools.tools4AS) RED (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute) RenameDfHeader() (in module pyphyschemtools.tools4AS) ReplaceABSByNan() (in module pyphyschemtools.tools4AS)

ReplaceNanBy0() (in module pyphyschemtools.tools4AS) ReplaceNanBy0OLD() (in module pyphyschemtools.tools4AS) restart_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers) run() (in module pyphyschemtools.utils.pipManagement) (pyphyschemtools.survey.SurveyApp method) run_3d() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) run_iupac() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) run_script() (in module pyphyschemtools.quantumChem_corner.wrappers)

S

save_data() (in module pyphyschemtools.core) save_draft() (pyphyschemtools.survey.SurveyApp method) save_fig() (in module pyphyschemtools.core) sel4vib_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers) select_lobster() (in module pyphyschemtools.quantumChem_corner.wrappers) semantic_analysis() (pyphyschemtools.survey.SurveyApp method) setup_ui() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) show_3d_mol() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) show_available_units() (pyphyschemtools.units.PhysicalQuantity class method) (pyphyschemtools.units.Temperature class method) show_bounding_sphere() (pyphyschemtools.Chem3D.molView method) show_cage_cavity() (pyphyschemtools.Chem3D.molView method) show_constants_metadata() (pyphyschemtools.units.PhysicalQuantity static method)

show_descriptors() (pyphyschemtools.cheminformatics.easy_rdkit method) show_isomers() (pyphyschemtools.cheminformatics.easy_rdkit method) show_mol() (pyphyschemtools.cheminformatics.easy_rdkit method) simulate_plot() (pyphyschemtools.kinetics.KORD method) smart_trim() (in module pyphyschemtools.core) SpectrumSimulator (class in pyphyschemtools.spectro) StackedBarPop() (in module pyphyschemtools.tools4AS) StackedBarPopPO() (in module pyphyschemtools.tools4AS) start_timer_thread() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) StatsRéussiteParMentionOuParcours() (in module pyphyschemtools.tools4AS) StatsRéussiteParMentionOuParcoursWithAb() (in module pyphyschemtools.tools4AS) submit_form() (pyphyschemtools.survey.SurveyApp method) summarize_by_block() (pyphyschemtools.survey.SurveyApp method) SurveyApp (class in pyphyschemtools.survey)

T

T() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) TableauPeriodique (class in pyphyschemtools.PeriodicTable) Temperature (class in pyphyschemtools.units) thermo_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers) timeout_struct() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) to() (pyphyschemtools.units.Area method) (pyphyschemtools.units.Density method) (pyphyschemtools.units.Energy method) (pyphyschemtools.units.Length method) (pyphyschemtools.units.Mass method) (pyphyschemtools.units.MolarMass method) (pyphyschemtools.units.Pressure method) (pyphyschemtools.units.Temperature method) (pyphyschemtools.units.Volume method)

to_dict() (pyphyschemtools.cheminformatics.easy_rdkit method) trad (pyphyschemtools.PeriodicTable.TableauPeriodique attribute)

U

UNDERL (pyphyschemtools.visualID_Eng.hl attribute) underl (pyphyschemtools.visualID_Eng.hl attribute) UNDERLINE (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute)

update_combobox_options() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) update_explorer() (pyphyschemtools.orgachem.FunctionalGroupExplorer method) update_labels() (pyphyschemtools.orgachem.FunctionalGroupExplorer method)

V

v (pyphyschemtools.Chem3D.molView attribute) vasp_cv() (in module pyphyschemtools.quantumChem_corner.wrappers) verifNotes() (in module pyphyschemtools.tools4AS)

vib_vasp() (in module pyphyschemtools.quantumChem_corner.wrappers) view_coordination() (in module pyphyschemtools.nano) view_grid() (pyphyschemtools.Chem3D.molView class method) Volume (class in pyphyschemtools.units)

W

WHITE (pyphyschemtools.visualID_Eng.fg attribute)

X

x (pyphyschemtools.spectro.QuantitativeAnalysis attribute)

x_label (pyphyschemtools.spectro.QuantitativeAnalysis attribute) XYZData (class in pyphyschemtools.Chem3D)

Y

y (pyphyschemtools.spectro.QuantitativeAnalysis attribute) y2c() (in module pyphyschemtools.ML) y_label (pyphyschemtools.spectro.QuantitativeAnalysis attribute)

YELLOW (pyphyschemtools.visualID.color attribute) (pyphyschemtools.visualID_Eng.color attribute) (pyphyschemtools.visualID_Eng.fg attribute)