Module solvation_tab

Classes

[hide private]

Solvent
Solvent(name, keyvalue, dielectric, radius, weight, density)

SolventTab
The Solvent tab using in the pKa panel

SolvationTab
The Solvation tab, which includes solvent model and gas-phase reference energy

Functions

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different(value1, value2)
Return True if the given float values are different from each other (tiny differences are not considered).

Variables

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ALL_SOLVENTS = [Solvent(name='Water', keyvalue='water', dielec...

SOLVENTS_BY_NAME = {'1,2-dichloroethane': Solvent(name='1,2-di...

ALL_SOLVENT_KEYVALUES = ['water', 'acetonitrile', 'benzene', '...

__package__ = 'schrodinger.application.jaguar.gui.tabs'

solvent = Solvent(name='Other', keyvalue='other', dielectric=N...

Variables Details

[hide private]

ALL_SOLVENTS

Value:

[Solvent(name='Water', keyvalue='water', dielectric=80.37, radius=1.4,
 weight=18.02, density=0.99823),
 Solvent(name='Acetonitrile', keyvalue='acetonitrile', dielectric=37.5
, radius=2.19, weight=41.05, density=0.777),
 Solvent(name='Benzene', keyvalue='benzene', dielectric=2.284, radius=
2.6, weight=78.12, density=0.87865),
 Solvent(name='Carbon tetrachloride', keyvalue='carbon_tet', dielectri
c=2.238, radius=2.67, weight=153.82, density=1.594),
...

SOLVENTS_BY_NAME

Value:

{'1,2-dichloroethane': Solvent(name='1,2-dichloroethane', keyvalue='di
chloroethane', dielectric=10.65, radius=2.51, weight=98.96, density=1.
2351),
 'Acetonitrile': Solvent(name='Acetonitrile', keyvalue='acetonitrile',
 dielectric=37.5, radius=2.19, weight=41.05, density=0.777),
 'Benzene': Solvent(name='Benzene', keyvalue='benzene', dielectric=2.2
84, radius=2.6, weight=78.12, density=0.87865),
 'Carbon tetrachloride': Solvent(name='Carbon tetrachloride', keyvalue
...

ALL_SOLVENT_KEYVALUES

Value:

['water',
 'acetonitrile',
 'benzene',
 'carbon_tet',
 'chlorobenzene',
 'chloroform',
 'cyclohexane',
 'dichloroethane',
...

solvent

Value:

Solvent(name='Other', keyvalue='other', dielectric=None, radius=None, 
weight=None, density=None)