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)
__init__(element_factory=None, *, comment_factory=None, pi_factory=None, insert_comments=False, insert_pis=False)
close()

Flush builder buffers and return toplevel document Element.

comment(text)

Create a comment using the comment_factory.

text is the text of the comment.

data(data)

Add text to current element.

end(tag)

Close and return current Element.

tag is the element name.

pi(target, text=None)

Create a processing instruction using the pi_factory.

target is the target name of the processing instruction. text is the data of the processing instruction, or ‘’.

start(tag, attrs)

Open new element and return it.

tag is the element name, attrs is a dict containing element attributes.

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.