Index

A

abdulelah_gani (in module ugropy.models) (in module ugropy.models.abdulelah_gani_mod) abdulelah_gani_p (in module ugropy.models) (in module ugropy.models.abdulelah_gani_pmod) abdulelah_gani_s (in module ugropy.models) (in module ugropy.models.abdulelah_gani_smod) abdulelah_gani_t (in module ugropy.models) (in module ugropy.models.abdulelah_gani_tmod)

AbdulelahGaniModel (class in ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani) AbdulelahGaniPSTModel (class in ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_pst) acentric_factor (AGaniFragmentationResult attribute) (JobackFragmentationResult attribute) agani (Groups attribute) AGaniFragmentationResult (class in ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_result) AGaniPSTFragmentationResult (class in ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_pst_result)

C

check_atoms_fragments_presence() (in module ugropy.core) (in module ugropy.core.checks) check_ring_aromaticity() (AbdulelahGaniPSTModel method) critical_pressure (AGaniFragmentationResult attribute) (JobackFragmentationResult attribute)

critical_temperature (AGaniFragmentationResult attribute) (JobackFragmentationResult attribute) critical_volume (AGaniFragmentationResult attribute) (JobackFragmentationResult attribute)

D

DefaultSolver (class in ugropy.core.ilp_solvers.default_solver) detect_fragments() (FragmentationModel method) detection_mols (AbdulelahGaniPSTModel attribute) (FragmentationModel attribute) (GibbsModel attribute) (JobackModel attribute)

draw() (FragmentationResult method)

E

experimental_boiling_temperature (JobackFragmentationResult attribute)

F

FragmentationModel (class in ugropy.core.frag_classes.base.fragmentation_model) FragmentationResult (class in ugropy.core.frag_classes.base.fragmentation_result)

fragments (ILPSolver attribute) fusion_enthalpy (JobackFragmentationResult attribute) fusion_temperature (JobackFragmentationResult attribute)

G

get_groups() (AbdulelahGaniModel method) (AbdulelahGaniPSTModel method) (FragmentationModel method) (GibbsModel method) (JobackModel method)

get_solution_svg() (FragmentationResult method) GibbsFragmentationResult (class in ugropy.core.frag_classes.gibbs_model.gibbs_result) GibbsModel (class in ugropy.core.frag_classes.gibbs_model.gibbs_model) Groups (class in ugropy.groups)

H

heat_capacity_ideal_gas() (JobackFragmentationResult method)

heat_capacity_ideal_gas_params (JobackFragmentationResult attribute) heat_capacity_liquid() (JobackFragmentationResult method)

I

identifier (Groups attribute) identifier_type (Groups attribute) ig_formation_enthalpy (AGaniFragmentationResult attribute) ig_formation_formation (JobackFragmentationResult attribute) ig_formation_gibbs (AGaniFragmentationResult attribute)

ig_gibbs_formation (JobackFragmentationResult attribute) ILPSolver (class in ugropy.core.ilp_solvers.ilp_solver) info (AbdulelahGaniPSTModel attribute) instantiate_mol_from_name() (in module ugropy.core.get_rdkit_object) instantiate_mol_object() (in module ugropy.core) (in module ugropy.core.get_rdkit_object)

J

joback (Groups attribute) (in module ugropy.models) (in module ugropy.models.jobackmod)

JobackFragmentationResult (class in ugropy.core.frag_classes.joback.joback_result) JobackModel (class in ugropy.core.frag_classes.joback.joback_model)

L

liquid_molar_volume (AGaniFragmentationResult attribute)

M

ml_vector (AGaniFragmentationResult attribute) module ugropy.constants ugropy.core ugropy.core.checks ugropy.core.frag_classes ugropy.core.frag_classes.abdulelah_gani ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_pst ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_pst_result ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_result ugropy.core.frag_classes.base ugropy.core.frag_classes.base.fragmentation_model ugropy.core.frag_classes.base.fragmentation_result ugropy.core.frag_classes.gibbs_model ugropy.core.frag_classes.gibbs_model.gibbs_model ugropy.core.frag_classes.gibbs_model.gibbs_result ugropy.core.frag_classes.joback ugropy.core.frag_classes.joback.joback_model ugropy.core.frag_classes.joback.joback_result ugropy.core.get_rdkit_object ugropy.core.ilp_solvers ugropy.core.ilp_solvers.default_solver ugropy.core.ilp_solvers.ilp_solver ugropy.groups ugropy.models ugropy.models.abdulelah_gani_mod ugropy.models.abdulelah_gani_pmod ugropy.models.abdulelah_gani_smod ugropy.models.abdulelah_gani_tmod ugropy.models.jobackmod ugropy.models.psrkmod ugropy.models.unifacmod ugropy.writers ugropy.writers.clapeyron ugropy.writers.clapeyron_writers ugropy.writers.clapeyron_writers.critical ugropy.writers.clapeyron_writers.molar_mass ugropy.writers.clapeyron_writers.psrk_groups ugropy.writers.clapeyron_writers.unifac_groups ugropy.writers.thermo

mol_object (Groups attribute) mol_preprocess() (AbdulelahGaniPSTModel method) (FragmentationModel method) molecular_weight (AGaniFragmentationResult attribute) (Groups attribute) (JobackFragmentationResult attribute) molecule (AGaniFragmentationResult attribute) (FragmentationResult attribute) (GibbsFragmentationResult attribute)

N

normal_boiling_point (JobackFragmentationResult attribute)

O

overlapped_atoms (ILPSolver attribute)

overlapped_fragments (ILPSolver attribute)

P

primary (AGaniFragmentationResult attribute) primary_model (AbdulelahGaniModel attribute) properties_biases (AbdulelahGaniModel attribute) properties_calculation() (AGaniFragmentationResult method)

properties_contributions (AbdulelahGaniModel attribute) (JobackModel attribute) psrk (Groups attribute) (in module ugropy.models) (in module ugropy.models.psrkmod)

Q

q (GibbsFragmentationResult attribute)

R

r (GibbsFragmentationResult attribute)

R (in module ugropy.constants)

S

search_multiple_solutions (ILPSolver attribute) secondary (AGaniFragmentationResult attribute) secondary_model (AbdulelahGaniModel attribute) selected_fragments (ILPSolver attribute) set_fragmentation_result() (FragmentationModel method) solve() (DefaultSolver method) (ILPSolver method) solve_one_problem() (DefaultSolver method) (ILPSolver method) subgroups (AbdulelahGaniPSTModel attribute) (AGaniPSTFragmentationResult attribute) (FragmentationModel attribute) (FragmentationResult attribute) (GibbsFragmentationResult attribute) (GibbsModel attribute) (JobackFragmentationResult attribute) (JobackModel attribute)

subgroups_atoms (FragmentationResult attribute) (GibbsFragmentationResult attribute) subgroups_atoms_indexes (AGaniPSTFragmentationResult attribute) subgroups_info (GibbsModel attribute) subgroups_numbers (AGaniPSTFragmentationResult attribute) sum_na (JobackFragmentationResult attribute) sum_nb (JobackFragmentationResult attribute)

T

tertiary (AGaniFragmentationResult attribute) tertiary_model (AbdulelahGaniModel attribute)

to_clapeyron() (in module ugropy.writers.clapeyron) to_thermo() (in module ugropy.writers.thermo)

U

ugropy.constants module ugropy.core module ugropy.core.checks module ugropy.core.frag_classes module ugropy.core.frag_classes.abdulelah_gani module ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani module ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_pst module ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_pst_result module ugropy.core.frag_classes.abdulelah_gani.abdulelah_gani_result module ugropy.core.frag_classes.base module ugropy.core.frag_classes.base.fragmentation_model module ugropy.core.frag_classes.base.fragmentation_result module ugropy.core.frag_classes.gibbs_model module ugropy.core.frag_classes.gibbs_model.gibbs_model module ugropy.core.frag_classes.gibbs_model.gibbs_result module ugropy.core.frag_classes.joback module ugropy.core.frag_classes.joback.joback_model module ugropy.core.frag_classes.joback.joback_result module ugropy.core.get_rdkit_object module ugropy.core.ilp_solvers module ugropy.core.ilp_solvers.default_solver module

ugropy.core.ilp_solvers.ilp_solver module ugropy.groups module ugropy.models module ugropy.models.abdulelah_gani_mod module ugropy.models.abdulelah_gani_pmod module ugropy.models.abdulelah_gani_smod module ugropy.models.abdulelah_gani_tmod module ugropy.models.jobackmod module ugropy.models.psrkmod module ugropy.models.unifacmod module ugropy.writers module ugropy.writers.clapeyron module ugropy.writers.clapeyron_writers module ugropy.writers.clapeyron_writers.critical module ugropy.writers.clapeyron_writers.molar_mass module ugropy.writers.clapeyron_writers.psrk_groups module ugropy.writers.clapeyron_writers.unifac_groups module ugropy.writers.thermo module unifac (Groups attribute) (in module ugropy.models) (in module ugropy.models.unifacmod) universe (ILPSolver attribute) ureg (in module ugropy.constants)

V

vapor_pressure() (JobackFragmentationResult method) vapor_pressure_params (JobackFragmentationResult attribute)

vaporization_enthalpy (JobackFragmentationResult attribute) viscosity_liquid() (JobackFragmentationResult method)

W

write_critical() (in module ugropy.writers.clapeyron_writers.critical) write_molar_mass() (in module ugropy.writers.clapeyron_writers.molar_mass)

write_psrk() (in module ugropy.writers.clapeyron_writers.psrk_groups) write_unifac() (in module ugropy.writers.clapeyron_writers.unifac_groups)