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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <vector>
#include <map>
#include <string>
#include <sstream>
#include <memory>
#include <iostream>
Go to the source code of this file.
Classes | |
struct | RDKit::ScaffoldNetwork::ScaffoldNetworkParams |
struct | RDKit::ScaffoldNetwork::NetworkEdge |
struct | RDKit::ScaffoldNetwork::ScaffoldNetwork |
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::ScaffoldNetwork | |
Functions | |
template<typename T > | |
void | RDKit::ScaffoldNetwork::updateScaffoldNetwork (const T &mols, ScaffoldNetwork &network, const ScaffoldNetworkParams ¶ms) |
update an existing ScaffoldNetwork using a set of molecules More... | |
template<typename T > | |
ScaffoldNetwork | RDKit::ScaffoldNetwork::createScaffoldNetwork (const T &mols, const ScaffoldNetworkParams ¶ms) |
create a new ScaffoldNetwork for a set of molecules More... | |
std::ostream & | RDKit::ScaffoldNetwork::operator<< (std::ostream &ostr, const RDKit::ScaffoldNetwork::EdgeType &e) |
allows nodes to output nicely as strings More... | |
std::ostream & | RDKit::ScaffoldNetwork::operator<< (std::ostream &ostr, const RDKit::ScaffoldNetwork::NetworkEdge &e) |
allows edges to output nicely as strings More... | |
RDKIT_SCAFFOLDNETWORK_EXPORT ScaffoldNetworkParams | RDKit::ScaffoldNetwork::getBRICSNetworkParams () |
Variables | |
Fragment = 1 | |
molecule -> fragment More... | |
Generic = 2 | |
molecule -> generic molecule (all atoms are dummies) More... | |
GenericBond = 3 | |
molecule -> generic bond molecule (all bonds single) More... | |
RemoveAttachment = 4 | |
molecule -> molecule with no attachment points More... | |
Fragment = 1 |
molecule -> fragment
Definition at line 69 of file ScaffoldNetwork.h.
Referenced by RDKit::ScaffoldNetwork::operator<<().
Generic = 2 |
molecule -> generic molecule (all atoms are dummies)
Definition at line 70 of file ScaffoldNetwork.h.
Referenced by RDKit::ScaffoldNetwork::operator<<().
GenericBond = 3 |
molecule -> generic bond molecule (all bonds single)
Definition at line 71 of file ScaffoldNetwork.h.
Referenced by RDKit::ScaffoldNetwork::operator<<().
RemoveAttachment = 4 |
molecule -> molecule with no attachment points
Definition at line 72 of file ScaffoldNetwork.h.
Referenced by RDKit::ScaffoldNetwork::operator<<().