Index Symbols | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W Symbols .compkf file .cos file .coskf file .cosmo file .t21 file A activity coefficients add_compound() (pyCRS.Database.COSKFDatabase method) add_Mixture() (pyCRS.CRSManager.CRSSystem method) add_physical_property() (pyCRS.Database.COSKFDatabase method) additional_sett (pyCRS.CRSManager.CRSMixture attribute) ADF COSMO calculation ADF COSMO settings adf.rkf file ADFCRS-2010 ADFCRS-2018 ADFCRS-IL-2014 ADFCRS-POLYMERS-2019 adopt_smiles (pyCRS.Database.PropPredRow attribute) amsprep module amsreport module available_properties (in module pyCRS.PropPred) B binary mixture boiling point boilingpoint (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) C calculation of properties cas (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) cavity construction: clear_physical_property() (pyCRS.Database.COSKFDatabase method) combinatorial term composition line compound_id (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) CompoundRow (class in pyCRS.Database) compounds conformer (pyCRS.CRSManager.CRSMixture attribute) conformer_id (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) ConformerRow (class in pyCRS.Database) coskf (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) COSKF file COSKFDatabase (class in pyCRS.Database) COSMO accuracy: COSMO cavity construction: COSMO file COSMO result file COSMO-RS parameters COSMO-RS program COSMO-RS program crs COSMO-RS theory COSMO-SAC COSMO-SAC 2013-ADF COSMO-SAC 2013-ADF parameters COSMO-SAC 2016-ADF COSMO-SAC DHB-ADF COSMO-SAC parameters COSMO-SAC theory cosmo2kf cpfusion (pyCRS.Database.PhysicalPropertyRow attribute) crs_iteration (pyCRS.CRSManager.CRSMixture attribute) crs_job (pyCRS.CRSManager.CRSMixture attribute) CRSMixture (class in pyCRS.CRSManager) crsprep module CRSSystem (class in pyCRS.CRSManager) D database (pyCRS.CRSManager.CRSMixture attribute) db_path (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) del_row() (pyCRS.Database.COSKFDatabase method) del_row_by_conformer_id() (pyCRS.Database.COSKFDatabase method) del_rows() (pyCRS.Database.COSKFDatabase method) density (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) density_corr (pyCRS.CRSManager.CRSMixture attribute) dielectricconstant (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) E Ecosmo (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) Egas (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) element specific parameters estimate() (in module pyCRS.FastSigma) (pyCRS.PropPred method) estimate_physical_property() (pyCRS.Database.COSKFDatabase method) examples excess energies execution of COSMO-RS execution of UNIFAC, [1], [2] F fast approximation Fast Sigma COSMO file Fast Sigma COSMO settings flash point flashpoint (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) Flory-Huggins parameter G get_activity_coefficients() (pyCRS.CRSManager.CRSSystem method) get_all_compounds() (pyCRS.Database.COSKFDatabase method) get_all_conformers() (pyCRS.Database.COSKFDatabase method) get_all_physical_properties() (pyCRS.Database.COSKFDatabase method) get_attribute_by_compound_id() (pyCRS.Database.COSKFDatabase method) get_compounds() (pyCRS.Database.COSKFDatabase method) get_compounds_id() (pyCRS.Database.COSKFDatabase method) get_conformers() (pyCRS.Database.COSKFDatabase method) get_full_coskf_path() (pyCRS.Database.CompoundRow method) (pyCRS.Database.ConformerRow method) get_physical_properties() (pyCRS.Database.COSKFDatabase method) get_sigma_profile() (pyCRS.Molecule method) get_tdep_values() (pyCRS.Molecule method) H has_missing_atoms() (pyCRS.Molecule method) Henry's law constants hfusion (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) hydrogen bond interaction I identifier (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) infinite dilute iso (pyCRS.CRSManager.CRSMixture attribute) iteration (pyCRS.CRSManager.CRSMixture attribute) (pyCRS.CRSManager.CRSSystem attribute) J jobname (pyCRS.CRSManager.CRSMixture attribute) K kf2cosmo L liquid-liquid equilibrium liquid-liquid extraction LLE (multi-component) LLE binary mixture LLE diagram LLE ternary mixture log P M mass fractions massfraction (pyCRS.CRSManager.CRSMixture attribute) meltingpoint (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) method (pyCRS.CRSManager.CRSMixture attribute) missing_atoms() (pyCRS.Molecule method) mixture (pyCRS.CRSManager.CRSMixture attribute) (pyCRS.CRSManager.CRSSystem attribute) Mn (pyCRS.Database.PhysicalPropertyRow attribute) modify_attribute_by_compound_id() (pyCRS.Database.COSKFDatabase method) module pyCRS.CRSManager pyCRS.Database pyCRS.FastSigma pyCRS.Input pyCRS.Output pyCRS.PropPred molar fractions Molecule (class in pyCRS) MOPAC COSMO file MOPAC COSMO settings multi_species (pyCRS.CRSManager.CRSMixture attribute) N name (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) nring (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) num_mix (pyCRS.CRSManager.CRSSystem attribute) O Octanol/Water partition coefficients optimizing solubility optimizing the solvent outputs (pyCRS.CRSManager.CRSSystem attribute) P partition coefficients PDH phase stability test PhysicalPropertyRow (class in pyCRS.Database) pKa values polymer sigma-profile polymers pressure (pyCRS.CRSManager.CRSMixture attribute) problem_type (pyCRS.CRSManager.CRSMixture attribute) property prediction PropPredRow (class in pyCRS.Database) pure compound properties pvap (pyCRS.Database.PhysicalPropertyRow attribute) pyCRS.CRSManager module pyCRS.Database module pyCRS.FastSigma module pyCRS.Input module pyCRS.Output module pyCRS.PropPred module Q QSPR COSMO file R read_coskf() (pyCRS.Database.CompoundRow method) (pyCRS.Database.ConformerRow method) read_sdf() (pyCRS.Input method) read_smiles() (pyCRS.Input method) resolved_smiles (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) runCRSIteration() (pyCRS.CRSManager.CRSSystem method) runCRSJob() (pyCRS.CRSManager.CRSSystem method) S scripting examples sigma potential: sigma profile smiles (pyCRS.Database.CompoundRow attribute) (pyCRS.Database.ConformerRow attribute) solubility solute (pyCRS.CRSManager.CRSMixture attribute) solvation energies solvent boiling point solvent flash point solvent optimization solvent vapor pressure T tangent plane distance temperature (pyCRS.CRSManager.CRSMixture attribute) ternary mixture theory COSMO-RS theory COSMO-SAC theory UNIFAC TPD stability test Tuorial Polymers Tutorial COSMO files Tutorial parameters and analysis Tutorial pKa Tutorial Properties tvap (pyCRS.Database.PhysicalPropertyRow attribute) U UNIFAC UNIFAC program UNIFAC program unifac units (in module pyCRS.PropPred) update_compound_by_conformer_id() (pyCRS.Database.COSKFDatabase method) update_compound_by_lowestE() (pyCRS.Database.COSKFDatabase method) V vapor pressure visualize_conformers() (pyCRS.Database.COSKFDatabase method) VLE binary mixture VLE diagram VLE ternary mixture vp_corr (pyCRS.CRSManager.CRSMixture attribute) vp_equation (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) vp_params (pyCRS.Database.PhysicalPropertyRow attribute) (pyCRS.Database.PropPredRow attribute) W write_kf() (in module pyCRS.Output)
