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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
RDKIT_GENERICGROUPS_EXPORT bool | AlkylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches alkyl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | AlkenylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches alkenyl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | AlkynylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches alkynyl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | CarbocyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches carbocyclic side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | CarbocycloalkylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches cycloalkyl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | CarbocycloalkenylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches cycloalkenyl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | HeterocyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches heterocyclic side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | CarboarylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches aryl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | HeteroarylAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches heteroaryl side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | CyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches cyclic side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | AcyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches acyclic side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | CarboacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches all-carbon acyclic side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | HeteroacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches acyclic side chains with at least one heteroatom. | |
RDKIT_GENERICGROUPS_EXPORT bool | AlkoxyacyclicAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches acyclic alkoxy side chains. | |
RDKIT_GENERICGROUPS_EXPORT bool | NoCarbonRingAtomMatcher (const ROMol &mol, const Atom &atom, boost::dynamic_bitset<> ignore) |
Matches rings without carbon. | |
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AcyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches acyclic side chains.
Note: this is Reaxys query type ACY and matches sidechains with no cycles
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkenylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches alkenyl side chains.
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkoxyacyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches acyclic alkoxy side chains.
Note: this is Reaxys query type AOX and matches alkoxy sidechains
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches alkyl side chains.
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::AlkynylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches alkynyl side chains.
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarboacyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches all-carbon acyclic side chains.
Note: this is Reaxys query type ABC and matches all-carbon sidechains with no cycles
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarboarylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches aryl side chains.
Note: this is Reaxys query type ARY and matches carbocycles which are aromatic
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarbocyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches carbocyclic side chains.
Note: this is Reaxys query type CBC and matches carbocycles
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarbocycloalkenylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches cycloalkenyl side chains.
Note: this is Reaxys query type CEL and matches carbocycles which have at least one double or aromatic bond.
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CarbocycloalkylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches cycloalkyl side chains.
Note: this is Reaxys query type CAL and is directly equivalent to alkyl, except the immediate atom needs to be in a ring.
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::CyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches cyclic side chains.
Note: this is Reaxys query type CYC and matches cycles
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::HeteroacyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches acyclic side chains with at least one heteroatom.
Note: this is Reaxys query type AHC and matches sidechains with no cycles and at least one heteroatom
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::HeteroarylAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches heteroaryl side chains.
Note: this is Reaxys query type HAR and matches aromatic heterocycles
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::HeterocyclicAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches heterocyclic side chains.
Note: this is Reaxys query type CHC and matches heterocycles
Conditions:
RDKIT_GENERICGROUPS_EXPORT bool RDKit::GenericGroups::Matchers::NoCarbonRingAtomMatcher | ( | const ROMol & | mol, |
const Atom & | atom, | ||
boost::dynamic_bitset<> | ignore | ||
) |
Matches rings without carbon.
Note: this is Reaxys query type CXX and matches rings which contain no carbon
Conditions: