schrodinger.application.jaguar.ames.ames_constants module

AMES constants

class schrodinger.application.jaguar.ames.ames_constants.INFILES

Bases: StrEnum

ArNH = 'ArNH_plus.in'

ArNHOAc = 'ArNHOAc.in'

OAc = 'OAc_minus.in'

class schrodinger.application.jaguar.ames.ames_constants.FORMULAE

Bases: StrEnum

ArNH = 'ArNH+'

ArNHOAc = 'ArNHOAc'

OAc = 'OAc-'

class schrodinger.application.jaguar.ames.ames_constants.SMARTS_PATTERNS

Bases: StrEnum

OAc = '[O-]C(=O)C'

REACTION = '[*:1]-[N+1:2][H:3].[O-1:4][C:5](=[O:6])[C:7]>>[*:1]-[N+0:2]([H:3])[O-0:4][C:5](=[O:6])[C:7]'