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RDKit
Open-source cheminformatics and machine learning.
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#include <MolSupplier.h>
Public Member Functions | |
MolSupplier () | |
virtual | ~MolSupplier () |
virtual void | init ()=0 |
virtual void | reset ()=0 |
virtual bool | atEnd ()=0 |
virtual ROMol * | next ()=0 |
Protected Attributes | |
std::istream * | dp_inStream |
bool | df_owner |
Here are a couple of ways one can interact with MolSuppliers:
1) Lazy (ForwardIterator): while(!supplier.atEnd()){ ROMol *mol = supplier.next(); if(mol){ do something; } } 2) Random Access: for(int i=0;i<supplier.length();i++){ ROMol *mol = supplier[i]; if(mol){ do something; } }
Definition at line 45 of file MolSupplier.h.
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inline |
Definition at line 48 of file MolSupplier.h.
Referenced by ~MolSupplier().
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inlinevirtual |
Definition at line 49 of file MolSupplier.h.
References atEnd(), init(), MolSupplier(), next(), and reset().
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pure virtual |
Implemented in RDKit::PDBMolSupplier, RDKit::TDTMolSupplier, RDKit::SmilesMolSupplier, RDKit::SDMolSupplier, and RDKit::ForwardSDMolSupplier.
Referenced by RDKit::ForwardSDMolSupplier::~ForwardSDMolSupplier(), ~MolSupplier(), RDKit::PDBMolSupplier::~PDBMolSupplier(), and RDKit::SDMolSupplier::~SDMolSupplier().
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pure virtual |
Implemented in RDKit::PDBMolSupplier, RDKit::TDTMolSupplier, RDKit::SmilesMolSupplier, RDKit::SDMolSupplier, and RDKit::ForwardSDMolSupplier.
Referenced by RDKit::ForwardSDMolSupplier::ForwardSDMolSupplier(), RDKit::SDMolSupplier::SDMolSupplier(), RDKit::ForwardSDMolSupplier::~ForwardSDMolSupplier(), ~MolSupplier(), RDKit::PDBMolSupplier::~PDBMolSupplier(), and RDKit::SDMolSupplier::~SDMolSupplier().
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pure virtual |
Implemented in RDKit::PDBMolSupplier, RDKit::TDTMolSupplier, RDKit::SmilesMolSupplier, RDKit::SDMolSupplier, and RDKit::ForwardSDMolSupplier.
Referenced by RDKit::ForwardSDMolSupplier::~ForwardSDMolSupplier(), ~MolSupplier(), RDKit::PDBMolSupplier::~PDBMolSupplier(), and RDKit::SDMolSupplier::~SDMolSupplier().
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pure virtual |
Implemented in RDKit::PDBMolSupplier, RDKit::TDTMolSupplier, RDKit::SmilesMolSupplier, RDKit::SDMolSupplier, and RDKit::ForwardSDMolSupplier.
Referenced by RDKit::ForwardSDMolSupplier::~ForwardSDMolSupplier(), ~MolSupplier(), RDKit::PDBMolSupplier::~PDBMolSupplier(), and RDKit::SDMolSupplier::~SDMolSupplier().
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protected |
Definition at line 66 of file MolSupplier.h.
Referenced by RDKit::ForwardSDMolSupplier::~ForwardSDMolSupplier(), and RDKit::PDBMolSupplier::~PDBMolSupplier().
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protected |
Definition at line 64 of file MolSupplier.h.
Referenced by RDKit::ForwardSDMolSupplier::~ForwardSDMolSupplier(), and RDKit::PDBMolSupplier::~PDBMolSupplier().