schrodinger.application.jaguar.keywordDB module

class schrodinger.application.jaguar.keywordDB.Keyword(name: str, type: str, default, description: Optional[str] = None, comment: Optional[str] = None, index: int = 0, boolean: Optional[int] = None, qsite_allowed: Optional[int] = None)

Bases: object

A class to hold keyword info.

__init__(name: str, type: str, default, description: Optional[str] = None, comment: Optional[str] = None, index: int = 0, boolean: Optional[int] = None, qsite_allowed: Optional[int] = None)

Parameters

• name – Name of keyword

• type – Type of keyword

• default – Default value of keyword

• description – Optional description

• comment – Additional comment on keyword

• boolean – Flag used by mopac

• qsite_allowed – Flag used by mopac

get_macro()

Return C-style macro string from Keyword attributes

class schrodinger.application.jaguar.keywordDB.Setting(name: str, code: int, value, description: Optional[str] = None, comment: Optional[str] = None)

Bases: object

A class to hold keyword setting info.

__init__(name: str, code: int, value, description: Optional[str] = None, comment: Optional[str] = None)

get_macro()

Return C-style macro string from Setting attributes

class schrodinger.application.jaguar.keywordDB.DTDTreeBuilder(element_factory=None, *, comment_factory=None, pi_factory=None, insert_comments=False, insert_pis=False)

Bases: xml.etree.ElementTree.TreeBuilder

We create this subclass and redefine doctype() to avoid:

“DeprecationWarning: This method of XMLParser is deprecated.

Define doctype() method on the TreeBuilder target”

doctype(name, pubid, system)

schrodinger.application.jaguar.keywordDB.load_keywords(filename: str) → Tuple[list, dict]

Load keywords from an XML file in jaguar_keywords.dtd format. Return a list and dictionary of Keyword objects. Keyword names and values are stored in lowercase.