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_MySplit
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Criterion
A base class for a structure matching criterion.
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PropertyCriterion
A structure matching criterion that acts on the presence or value of
a specific structure property.
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SmartsCriterion
A structure matching criterion that looks for a match to a Definition
instance, which is comprised of a collection of SMARTS patterns.
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PredefinedCriterion
A structure matching criterion that acts on the value of a predefined
function applied to the structure.
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AslCriterion
This criterion considers a Structure as matching if the stored ASL
expresson match returns at least one atom.
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Definition
A class that defines a collection of SMARTS patterns for matching
against.
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CriterionParser
A class for parsing a general property or predefined matching
criterion.
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DefinitionParser
A class for parsing a (possibly multi-line) specification of a
Definition.
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mysplit(thestr)
Special version of thestr.split() |
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Num_rings(st)
Return the number of rings in the structure 'st'. |
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Num_aromatic_rings(st)
Return the number of aromatic rings in the structure 'st'. |
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Num_aliphatic_rings(st)
Return the number of aliphatic rings in the structure 'st'. |
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Num_heteroaromatic_rings(st)
Return the number of aromatic rings containing heteroatoms (N, O, S)
in the structure 'st'. |
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Num_rotatable_bonds(st)
Return the number of rotatable bonds in the structure 'st', as
determined by structutils.analyze.get_num_rotatable_bonds(). |
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Num_atoms(st)
Return the number of atoms in the structure 'st'. |
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Num_heavy_atoms(st)
Return the number of non-hydrogen atoms in the structure |
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Num_molecules(st)
Return number of molecules in the structure. |
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Num_residues(st)
Return number of residues in the structure. |
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Molecular_weight(st)
Return the total molecular weight of the structure 'st'. |
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Num_chiral_centers(st)
Return the number of chiral centers in the structure 'st', as
determined by structutils.analyze.get_chiral_atoms(). |
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Total_charge(st)
Return the total formal charge of the structure 'st'. |
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Num_positive_atoms(st)
Return the number of positive atoms in the structure 'st'. |
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Num_negative_atoms(st)
Return the number of negative atoms in the structure 'st'. |
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_get_percent_ss_type(st,
type) |
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read_keys(fh,
validate=False,
validdefinitions=None)
Generate lists of Definitions and Criteria from an iterator 'fh' that
returns a line at a time of the Definition and Criteria
specification. |
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get_default_criterion_parser()
Returns a CriterionParser with default definitions |
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generate_criterion(condition,
cp=None)
Ev:55805
Returns a Criterion object for a specified condition string. |
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st_matches_criteria(st,
criteria_list,
match_any=False,
addprops=False)
If the specified structure matches the criteria, returns None. |
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DEFAULT_PATTERNS_FILE = "ligfilter_definitions.lff"
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FILTERFILE_EXT = "lff"
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OPERATORS = ['==', '!=', '<=', '>=', '<', '>']
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GATES = ['AND', 'OR']
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PROPERTY = 'property'
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PREDEFINED = 'predefined'
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SMARTS = 'smarts'
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ASL = 'asl'
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predefined_function_dict = {'Num_rings': Num_rings, 'Num_aroma...
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PREDEFINED_KEYS = predefined_function_dict.keys()
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SCHRODINGER = os.environ ['SCHRODINGER']
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MMSHARE_EXEC = None
hash(x)
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MMSHARE_datadir = os.path.join(MMSHARE_EXEC, "..", "..", "data")
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mmshare_data_file = os.path.join(MMSHARE_datadir, DEFAULT_PATT...
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appdata_dir = mm.mmfile_schrodinger_appdata_dir()
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appdata_file = os.path.join(appdata_dir, DEFAULT_PATTERNS_FILE)
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_definition_file_name = os.path.join(MMSHARE_datadir, DEFAULT_...
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_definition_fh = open(_definition_file_name)
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