Module lookuptable

source code

Variables

[hide private]

templates_attributes = {'piperidine': {'titratableatoms': ['XXX1'], 'type':...

Variables Details

[hide private]

templates_attributes

None

Value:

{'AceticAcid': {'modelpka': 4.7999999999999998,
                'titratableatoms': ['O1', 'O2', 'C'],
                'type': 'Carboxylic_Acid'},
 'CarboxyGroup': {'modelpka': 4.75,
                  'titratableatoms': ['O10', 'O20', 'C3'],
                  'type': 'Carboxylic_Acid'},
 'IDD594': {'modelpka': 3.8999999999999999,
            'titratableatoms': ['O1', 'O2', 'C'],
...