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RDKit
Open-source cheminformatics and machine learning.
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#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 | includeNames |
Include molecules names of the input molecules. | |
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.
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inline |
Definition at line 64 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 62 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::collectMolCounts = true |
keep track of the number of molecules each scaffold was reached from
Definition at line 58 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenChirality |
remove chirality and bond stereo when flattening
Definition at line 54 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenIsotopes = true |
remove isotopes when flattening
Definition at line 53 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenKeepLargest |
keep only the largest fragment when doing flattening
Definition at line 56 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::includeNames |
Include molecules names of the input molecules.
Definition at line 47 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 49 of file ScaffoldNetwork.h.
bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::pruneBeforeFragmenting |
Do a pruning/flattening step before starting fragmenting.
Definition at line 51 of file ScaffoldNetwork.h.