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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Data structure representing a hierarchical library of torsion rules organized into categories. More...
Inheritance diagram for CDPL.ConfGen.TorsionLibrary:Public Member Functions | |
| None | __init__ () |
Initializes the TorsionLibrary instance. | |
| None | __init__ (TorsionLibrary lib) |
Initializes a copy of the TorsionLibrary instance lib. More... | |
| None | load (Base.IStream is) |
| Reads the library content from the input stream is in the XML-based CDPL torsion library format. More... | |
| None | loadDefaults () |
| Loads the built-in CDPL default torsion library. | |
| None | save (Base.OStream os) |
| Writes the library content to the output stream os in the XML-based CDPL torsion library format. More... | |
| TorsionLibrary | assign (TorsionLibrary lib) |
Replaces the current state of self with a copy of the state of the TorsionLibrary instance lib. More... | |
| Public Member Functions inherited from CDPL.ConfGen.TorsionCategory | |
| 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 () |
| Returns the SMARTS match pattern describing the bonds that belong to this category. More... | |
| None | setMatchPatternString (str ptn_str) |
| Sets the SMARTS match pattern describing the bonds that belong to this category. More... | |
| Chem.MolecularGraph | getMatchPattern () |
| Returns the match pattern molecular graph used to perceive the bonds that belong to this category. More... | |
| None | setMatchPattern (Chem.MolecularGraph ptn) |
| Sets the match pattern molecular graph used to perceive the bonds that belong to this category. More... | |
| int | getBondAtom1Type () |
| Returns the atom type of the first central bond atom required by this category. More... | |
| None | setBondAtom1Type (int type) |
| Sets the atom type of the first central bond atom required by this category. More... | |
| int | getBondAtom2Type () |
| Returns the atom type of the second central bond atom required by this category. More... | |
| None | setBondAtom2Type (int type) |
| Sets the atom type of the second central bond atom required by this category. More... | |
| str | getName () |
| Returns the category name. More... | |
| None | setName (str name) |
| Sets the category name. More... | |
| int | getNumRules (bool recursive=False) |
| Returns the number of contained torsion rules. More... | |
| TorsionRule | getRule (int idx) |
| Returns the torsion rule at index idx. More... | |
| None | removeRule (int idx) |
| Removes the torsion rule at index idx. More... | |
| TorsionRule | addRule (TorsionRule rule) |
| Appends a copy of rule as a contained torsion rule. More... | |
| RuleSequence | getRules () |
| int | getNumCategories (bool recursive=False) |
| Returns the number of child categories. More... | |
| TorsionCategory | getCategory (int idx) |
| Returns the child category at index idx. More... | |
| None | removeCategory (int idx) |
| Removes the child category at index idx. More... | |
| TorsionCategory | addCategory (TorsionCategory cat) |
| Appends a copy of cat as a child category. More... | |
| CategorySequence | getCategories () |
| None | clear () |
| Removes all child categories and contained rules and resets the pattern/atom type data. | |
| None | swap (TorsionCategory cat) |
| Swaps the contents of this category with cat. More... | |
Static Public Member Functions | |
| None | set (TorsionLibrary map) |
| TorsionLibrary | get () |
| Returns the globally accessible default torsion library (created on first access). More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.ConfGen.TorsionCategory | |
| 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) | |
Data structure representing a hierarchical library of torsion rules organized into categories.
TorsionLibrary extends ConfGen.TorsionCategory with XML load/save methods and provides static set()/get() accessors for a process-wide default torsion library.
| None CDPL.ConfGen.TorsionLibrary.__init__ | ( | TorsionLibrary | lib | ) |
Initializes a copy of the TorsionLibrary instance lib.
| lib | The TorsionLibrary instance to copy. |
| None CDPL.ConfGen.TorsionLibrary.load | ( | Base.IStream | is | ) |
Reads the library content from the input stream is in the XML-based CDPL torsion library format.
| is | The input stream to read from. |
| None CDPL.ConfGen.TorsionLibrary.save | ( | Base.OStream | os | ) |
Writes the library content to the output stream os in the XML-based CDPL torsion library format.
| os | The output stream to write to. |
| TorsionLibrary CDPL.ConfGen.TorsionLibrary.assign | ( | TorsionLibrary | lib | ) |
Replaces the current state of self with a copy of the state of the TorsionLibrary instance lib.
| lib | The TorsionLibrary instance to copy. |
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static |
| map |
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Returns the globally accessible default torsion library (created on first access).
1.9.1