schrodinger.application.jaguar.csmiles.constants module¶

schrodinger.application.jaguar.csmiles.constants.get_dihedral_start(minimal: bool) → str¶

Get the string delimiter to open the dihedral block of a CSMILES string either in minimal form, or the more readable full form.

Parameters:: minimal – Flag that we should return the minimal choice, rather than the more readable full delimiter.
Returns:: The delimiting character opening a dihedral block for minimal form if minimal is True, else the full delimiter.

schrodinger.application.jaguar.csmiles.constants.get_dihedral_close(minimal: bool) → str¶

Get the string delimiter to close the dihedral block of a CSMILES string either in minimal form (empty string), or the more readable full form.

Parameters:: minimal – Flag that we should return the minimal choice, rather than the more readable full delimiter.
Returns:: An empty string for minimal form if minimal parameter is True, else the full closing delimiter.

schrodinger.application.jaguar.csmiles.constants.get_dihedral_re(minimal: bool) → Pattern¶

Function to return the regex pattern to match the dihedral blocks in CSMILES string for the full and minimal delimiter choices.

Parameters:: minimal – Flag if we should take the minimal delimiters or full.
Returns:: Minimal dihedral delimeter pattern if minimal is True, else the pattern for the full.

schrodinger.application.jaguar.csmiles.constants.get_dihedral_delimiters_re(minimal: bool) → Pattern¶

Return the regex that matches the dihedral block delimiters.