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General
COSMO-RS, COSMO-SAC, UNIFAC
COSMO result files
The COSMO-RS program
Polymers with COSMO-RS(-SAC)
Pitzer-Debye-Hückel long-range electrostatic correction
The UNIFAC program
Pure compound property prediction
Solvent Optimization
Python Scripting with COSMO-RS
Command Line Scripting with COSMO-RS
Required Citations
Keywords
FAQ
COSMO-RS
Documentation
/
COSMO-RS
/
Index
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:
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)
CRSJob (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)
J
jobname (pyCRS.CRSManager.CRSMixture attribute)
K
kf2cosmo
L
liquid-liquid extraction
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
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
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)
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
temperature (pyCRS.CRSManager.CRSMixture attribute)
ternary mixture
theory COSMO-RS
theory COSMO-SAC
theory UNIFAC
Tuorial Polymers
Tutorial COSMO files
Tutorial parameters and analysis
Tutorial pKa
Tutorial Properties
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)