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	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 62 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 60 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 56 of file ScaffoldNetwork.h.

flattenChirality

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenChirality

Initial value:

=
      true

remove chirality and bond stereo when flattening

Definition at line 52 of file ScaffoldNetwork.h.

flattenIsotopes

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

remove isotopes when flattening

Definition at line 51 of file ScaffoldNetwork.h.

flattenKeepLargest

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenKeepLargest

Initial value:

=
      true

keep only the largest fragment when doing flattening

Definition at line 54 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.

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 47 of file ScaffoldNetwork.h.

pruneBeforeFragmenting

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::pruneBeforeFragmenting

Initial value:

=
      true

Do a pruning/flattening step before starting fragmenting.

Definition at line 49 of file ScaffoldNetwork.h.

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

• ScaffoldNetwork.h