RDKit
Open-source cheminformatics and machine learning.
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RDKit::ScaffoldNetwork::ScaffoldNetworkParams Struct Reference

#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
 

Detailed Description

Definition at line 38 of file ScaffoldNetwork.h.

Constructor & Destructor Documentation

◆ ScaffoldNetworkParams() [1/2]

RDKit::ScaffoldNetwork::ScaffoldNetworkParams::ScaffoldNetworkParams ( )
inline

Definition at line 64 of file ScaffoldNetwork.h.

◆ ScaffoldNetworkParams() [2/2]

RDKit::ScaffoldNetwork::ScaffoldNetworkParams::ScaffoldNetworkParams ( const std::vector< std::string > &  bondBreakersSmarts)

Member Data Documentation

◆ bondBreakersRxns

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.

◆ collectMolCounts

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.

◆ flattenChirality

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenChirality
Initial value:
=
true

remove chirality and bond stereo when flattening

Definition at line 54 of file ScaffoldNetwork.h.

◆ flattenIsotopes

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenIsotopes = true

remove isotopes when flattening

Definition at line 53 of file ScaffoldNetwork.h.

◆ flattenKeepLargest

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenKeepLargest
Initial value:
=
true

keep only the largest fragment when doing flattening

Definition at line 56 of file ScaffoldNetwork.h.

◆ includeGenericBondScaffolds

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeGenericBondScaffolds
Initial value:
=
false

include scaffolds with all bonds replaced by single bonds

Definition at line 41 of file ScaffoldNetwork.h.

◆ includeGenericScaffolds

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeGenericScaffolds
Initial value:
=
true

include scaffolds with all atoms replaced by dummies

Definition at line 39 of file ScaffoldNetwork.h.

◆ includeNames

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeNames
Initial value:
=
false

Include molecules names of the input molecules.

Definition at line 47 of file ScaffoldNetwork.h.

◆ includeScaffoldsWithAttachments

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeScaffoldsWithAttachments
Initial value:
=
true

Include the version of the scaffold with attachment points.

Definition at line 45 of file ScaffoldNetwork.h.

◆ includeScaffoldsWithoutAttachments

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeScaffoldsWithoutAttachments
Initial value:
=
true

remove attachment points from scaffolds and include the result

Definition at line 43 of file ScaffoldNetwork.h.

◆ keepOnlyFirstFragment

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::keepOnlyFirstFragment
Initial value:
=
true

keep only the first fragment from the bond breaking rule

Definition at line 49 of file ScaffoldNetwork.h.

◆ pruneBeforeFragmenting

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::pruneBeforeFragmenting
Initial value:
=
true

Do a pruning/flattening step before starting fragmenting.

Definition at line 51 of file ScaffoldNetwork.h.


The documentation for this struct was generated from the following file: