RDKit
Open-source cheminformatics and machine learning.
|
#include <ScaffoldNetwork.h>
Public Member Functions | |
ScaffoldNetworkParams () | |
ScaffoldNetworkParams (const std::vector< std::string > &bondBreakersSmarts) | |
Public Attributes | |
bool | includeGenericScaffolds |
include scaffolds with all atoms replaced by dummies | |
bool | includeGenericBondScaffolds |
include scaffolds with all bonds replaced by single bonds | |
bool | includeScaffoldsWithoutAttachments |
remove attachment points from scaffolds and include the result | |
bool | includeScaffoldsWithAttachments |
Include the version of the scaffold with attachment points. | |
bool | keepOnlyFirstFragment |
keep only the first fragment from the bond breaking rule | |
bool | pruneBeforeFragmenting |
Do a pruning/flattening step before starting fragmenting. | |
bool | flattenIsotopes = true |
remove isotopes when flattening | |
bool | flattenChirality |
remove chirality and bond stereo when flattening | |
bool | flattenKeepLargest |
keep only the largest fragment when doing flattening | |
bool | collectMolCounts = true |
std::vector< std::shared_ptr< ChemicalReaction > > | bondBreakersRxns |
Definition at line 38 of file ScaffoldNetwork.h.
|
inline |
Definition at line 62 of file ScaffoldNetwork.h.
RDKit::ScaffoldNetwork::ScaffoldNetworkParams::ScaffoldNetworkParams | ( | const std::vector< std::string > & | bondBreakersSmarts | ) |
std::vector<std::shared_ptr<ChemicalReaction> > RDKit::ScaffoldNetwork::ScaffoldNetworkParams::bondBreakersRxns |
the reaction(s) used to fragment. Should expect a single reactant and produce two products
Definition at line 60 of file ScaffoldNetwork.h.
keep track of the number of molecules each scaffold was reached from
Definition at line 56 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenChirality |
remove chirality and bond stereo when flattening
Definition at line 52 of file ScaffoldNetwork.h.
remove isotopes when flattening
Definition at line 51 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenKeepLargest |
keep only the largest fragment when doing flattening
Definition at line 54 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeGenericBondScaffolds |
include scaffolds with all bonds replaced by single bonds
Definition at line 41 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeGenericScaffolds |
include scaffolds with all atoms replaced by dummies
Definition at line 39 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeScaffoldsWithAttachments |
Include the version of the scaffold with attachment points.
Definition at line 45 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeScaffoldsWithoutAttachments |
remove attachment points from scaffolds and include the result
Definition at line 43 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::keepOnlyFirstFragment |
keep only the first fragment from the bond breaking rule
Definition at line 47 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::pruneBeforeFragmenting |
Do a pruning/flattening step before starting fragmenting.
Definition at line 49 of file ScaffoldNetwork.h.