Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | CategorySequence |
class | RuleSequence |
Public Member Functions | |
None | __init__ () |
Initializes the TorsionCategory instance. | |
None | __init__ (TorsionCategory cat) |
Initializes a copy of the TorsionCategory instance cat. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
TorsionCategory | assign (TorsionCategory cat) |
Replaces the current state of self with a copy of the state of the TorsionCategory instance cat. More... | |
str | getMatchPatternString () |
None | setMatchPatternString (str ptn_str) |
Chem.MolecularGraph | getMatchPattern () |
None | setMatchPattern (Chem.MolecularGraph ptn) |
int | getBondAtom1Type () |
None | setBondAtom1Type (int type) |
int | getBondAtom2Type () |
None | setBondAtom2Type (int type) |
str | getName () |
None | setName (str name) |
int | getNumRules (bool recursive=False) |
TorsionRule | getRule (int idx) |
None | removeRule (int idx) |
TorsionRule | addRule (TorsionRule rule) |
RuleSequence | getRules () |
int | getNumCategories (bool recursive=False) |
TorsionCategory | getCategory (int idx) |
None | removeCategory (int idx) |
TorsionCategory | addCategory (TorsionCategory cat) |
CategorySequence | getCategories () |
None | clear () |
None | swap (TorsionCategory cat) |
Properties | |
objectID = property(getObjectID) | |
rules = property(getRules) | |
categories = property(getCategories) | |
numRules = property(getNumRules) | |
numCategories = property(getNumCategories) | |
bondAtom1Type = property(getBondAtom1Type, setBondAtom1Type) | |
bondAtom2Type = property(getBondAtom2Type, setBondAtom2Type) | |
matchPatternString = property(getMatchPatternString, setMatchPatternString) | |
matchPattern = property(getMatchPattern, setMatchPattern) | |
name = property(getName, setName) | |
None CDPL.ConfGen.TorsionCategory.__init__ | ( | TorsionCategory | cat | ) |
Initializes a copy of the TorsionCategory instance cat.
cat | The TorsionCategory instance to copy. |
int CDPL.ConfGen.TorsionCategory.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python TorsionCategory instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b
thus cannot tell reliably whether the two TorsionCategory instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID()
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TorsionCategory CDPL.ConfGen.TorsionCategory.assign | ( | TorsionCategory | cat | ) |
Replaces the current state of self with a copy of the state of the TorsionCategory instance cat.
cat | The TorsionCategory instance to copy. |
str CDPL.ConfGen.TorsionCategory.getMatchPatternString | ( | ) |
None CDPL.ConfGen.TorsionCategory.setMatchPatternString | ( | str | ptn_str | ) |
ptn_str |
Chem.MolecularGraph CDPL.ConfGen.TorsionCategory.getMatchPattern | ( | ) |
None CDPL.ConfGen.TorsionCategory.setMatchPattern | ( | Chem.MolecularGraph | ptn | ) |
ptn |
int CDPL.ConfGen.TorsionCategory.getBondAtom1Type | ( | ) |
None CDPL.ConfGen.TorsionCategory.setBondAtom1Type | ( | int | type | ) |
type |
int CDPL.ConfGen.TorsionCategory.getBondAtom2Type | ( | ) |
None CDPL.ConfGen.TorsionCategory.setBondAtom2Type | ( | int | type | ) |
type |
str CDPL.ConfGen.TorsionCategory.getName | ( | ) |
None CDPL.ConfGen.TorsionCategory.setName | ( | str | name | ) |
name |
int CDPL.ConfGen.TorsionCategory.getNumRules | ( | bool | recursive = False | ) |
recursive |
TorsionRule CDPL.ConfGen.TorsionCategory.getRule | ( | int | idx | ) |
idx |
None CDPL.ConfGen.TorsionCategory.removeRule | ( | int | idx | ) |
idx |
TorsionRule CDPL.ConfGen.TorsionCategory.addRule | ( | TorsionRule | rule | ) |
rule |
RuleSequence CDPL.ConfGen.TorsionCategory.getRules | ( | ) |
int CDPL.ConfGen.TorsionCategory.getNumCategories | ( | bool | recursive = False | ) |
recursive |
TorsionCategory CDPL.ConfGen.TorsionCategory.getCategory | ( | int | idx | ) |
idx |
None CDPL.ConfGen.TorsionCategory.removeCategory | ( | int | idx | ) |
idx |
TorsionCategory CDPL.ConfGen.TorsionCategory.addCategory | ( | TorsionCategory | cat | ) |
cat |
CategorySequence CDPL.ConfGen.TorsionCategory.getCategories | ( | ) |
None CDPL.ConfGen.TorsionCategory.swap | ( | TorsionCategory | cat | ) |
cat |