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RDKit
Open-source cheminformatics and machine learning.
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#include <O3AAlignMolecules.h>
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O3AConstraintVect () | |
~O3AConstraintVect () | |
void | append (unsigned int prbIdx, unsigned int refIdx, double weight) |
std::vector< boost::shared_ptr< O3AConstraint > >::size_type | size () |
O3AConstraint * | operator[] (unsigned int i) |
A class to store a vector of alignment constraints. Each constraint is defined by an O3AConstraint object. Each time the append() method is invoked, the vector is sorted to make lookup faster. Hence, constraints are not necessarily stored in the same order they were appended.
Definition at line 70 of file O3AAlignMolecules.h.
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Definition at line 72 of file O3AAlignMolecules.h.
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Definition at line 73 of file O3AAlignMolecules.h.
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Definition at line 74 of file O3AAlignMolecules.h.
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Definition at line 89 of file O3AAlignMolecules.h.
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Definition at line 86 of file O3AAlignMolecules.h.