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 37 of file ScaffoldNetwork.h.

Constructor & Destructor Documentation

ScaffoldNetworkParams() [1/2]

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

inline

Definition at line 63 of file ScaffoldNetwork.h.

References ScaffoldNetworkParams().

Referenced by ScaffoldNetworkParams().

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 61 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 57 of file ScaffoldNetwork.h.

flattenChirality

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenChirality

Initial value:

=
      true

remove chirality and bond stereo when flattening

Definition at line 53 of file ScaffoldNetwork.h.

flattenIsotopes

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

remove isotopes when flattening

Definition at line 52 of file ScaffoldNetwork.h.

flattenKeepLargest

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::flattenKeepLargest

Initial value:

=
      true

keep only the largest fragment when doing flattening

Definition at line 55 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 40 of file ScaffoldNetwork.h.

includeGenericScaffolds

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeGenericScaffolds

Initial value:

=
      true

include scaffolds with all atoms replaced by dummies

Definition at line 38 of file ScaffoldNetwork.h.

includeNames

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::includeNames

Initial value:

=
      false

Include molecules names of the input molecules.

Definition at line 46 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 44 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 42 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 48 of file ScaffoldNetwork.h.

pruneBeforeFragmenting

bool RDKit::ScaffoldNetwork::ScaffoldNetworkParams::pruneBeforeFragmenting

Initial value:

=
      true

Do a pruning/flattening step before starting fragmenting.

Definition at line 50 of file ScaffoldNetwork.h.

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

• ScaffoldNetwork.h