RDKit
Open-source cheminformatics and machine learning.
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RDKit::Atom Class Reference

The class for representing atoms. More...

#include <Atom.h>

Inheritance diagram for RDKit::Atom:
RDKit::RDProps RDKit::QueryAtom

Public Types

enum  HybridizationType {
  UNSPECIFIED = 0 , S , SP , SP2 ,
  SP3 , SP2D , SP3D , SP3D2 ,
  OTHER
}
 store hybridization More...
 
enum  ChiralType {
  CHI_UNSPECIFIED = 0 , CHI_TETRAHEDRAL_CW , CHI_TETRAHEDRAL_CCW , CHI_OTHER ,
  CHI_TETRAHEDRAL , CHI_ALLENE , CHI_SQUAREPLANAR , CHI_TRIGONALBIPYRAMIDAL ,
  CHI_OCTAHEDRAL
}
 store type of chirality More...
 
typedef Queries::Query< int, Atom const *, trueQUERYATOM_QUERY
 

Public Member Functions

 Atom ()
 
 Atom (unsigned int num)
 construct an Atom with a particular atomic number
 
 Atom (const std::string &what)
 
 Atom (const Atom &other)
 
Atomoperator= (const Atom &other)
 
 Atom (Atom &&other)=default
 
Atomoperator= (Atom &&other)=default
 
virtual ~Atom ()
 
virtual Atomcopy () const
 makes a copy of this Atom and returns a pointer to it.
 
int getAtomicNum () const
 returns our atomic number
 
void setAtomicNum (int newNum)
 sets our atomic number
 
std::string getSymbol () const
 returns our symbol (determined by our atomic number)
 
bool hasOwningMol () const
 returns whether or not this instance belongs to a molecule
 
ROMolgetOwningMol () const
 returns a reference to the ROMol that owns this instance
 
unsigned int getIdx () const
 returns our index within the ROMol
 
void setIdx (unsigned int index)
 sets our index within the ROMol
 
template<class U >
void setIdx (const U index)
 overload
 
unsigned int getDegree () const
 
unsigned int getTotalDegree () const
 
unsigned int getTotalNumHs (bool includeNeighbors=false) const
 returns the total number of Hs (implicit and explicit) that this Atom is bound to
 
unsigned int getTotalValence () const
 returns the total valence (implicit and explicit) for an atom
 
unsigned int getNumImplicitHs () const
 returns the number of implicit Hs this Atom is bound to
 
int getExplicitValence () const
 returns the explicit valence (including Hs) of this atom
 
int getImplicitValence () const
 returns the implicit valence for this Atom
 
bool hasValenceViolation () const
 returns whether the atom has a valency violation or not
 
unsigned int getNumRadicalElectrons () const
 returns the number of radical electrons for this Atom
 
void setNumRadicalElectrons (unsigned int num)
 
int getFormalCharge () const
 returns the formal charge of this atom
 
void setFormalCharge (int what)
 set's the formal charge of this atom
 
void setNoImplicit (bool what)
 sets our noImplicit flag, indicating whether or not we are allowed to have implicit Hs
 
bool getNoImplicit () const
 returns the noImplicit flag
 
void setNumExplicitHs (unsigned int what)
 sets our number of explicit Hs
 
unsigned int getNumExplicitHs () const
 returns our number of explicit Hs
 
void setIsAromatic (bool what)
 sets our isAromatic flag, indicating whether or not we are aromatic
 
bool getIsAromatic () const
 returns our isAromatic flag
 
double getMass () const
 returns our mass
 
void setIsotope (unsigned int what)
 sets our isotope number
 
unsigned int getIsotope () const
 returns our isotope number
 
void setChiralTag (ChiralType what)
 sets our chiralTag
 
bool invertChirality ()
 inverts our chiralTag, returns whether or not a change was made
 
ChiralType getChiralTag () const
 returns our chiralTag
 
void setHybridization (HybridizationType what)
 sets our hybridization
 
HybridizationType getHybridization () const
 returns our hybridization
 
virtual bool hasQuery () const
 
virtual std::string getQueryType () const
 
virtual void setQuery (QUERYATOM_QUERY *what)
 NOT CALLABLE.
 
virtual QUERYATOM_QUERYgetQuery () const
 NOT CALLABLE.
 
virtual void expandQuery (QUERYATOM_QUERY *what, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true)
 NOT CALLABLE.
 
virtual bool Match (Atom const *what) const
 returns whether or not we match the argument
 
int getPerturbationOrder (const INT_LIST &probe) const
 returns the perturbation order for a list of integers
 
void updatePropertyCache (bool strict=true)
 calculates any of our lazy properties
 
bool needsUpdatePropertyCache () const
 
int calcExplicitValence (bool strict=true)
 calculates and returns our explicit valence
 
int calcImplicitValence (bool strict=true)
 calculates and returns our implicit valence
 
AtomMonomerInfogetMonomerInfo ()
 
const AtomMonomerInfogetMonomerInfo () const
 
void setMonomerInfo (AtomMonomerInfo *info)
 takes ownership of the pointer
 
void setAtomMapNum (int mapno, bool strict=true)
 Set the atom map Number of the atom.
 
int getAtomMapNum () const
 
- Public Member Functions inherited from RDKit::RDProps
 RDProps ()
 
 RDProps (const RDProps &rhs)
 
RDPropsoperator= (const RDProps &rhs)
 
 RDProps (RDProps &&o) noexcept=default
 
RDPropsoperator= (RDProps &&rhs) noexcept=default
 
void clear ()
 
const DictgetDict () const
 gets the underlying Dictionary
 
DictgetDict ()
 
STR_VECT getPropList (bool includePrivate=true, bool includeComputed=true) const
 returns a list with the names of our properties
 
template<typename T >
void setProp (const std::string &key, T val, bool computed=false) const
 sets a property value
 
template<typename T >
void getProp (const std::string &key, T &res) const
 allows retrieval of a particular property value
 
template<typename T >
getProp (const std::string &key) const
 This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
 
template<typename T >
bool getPropIfPresent (const std::string &key, T &res) const
 
bool hasProp (const std::string &key) const
 This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
 
void clearProp (const std::string &key) const
 clears the value of a property
 
void clearComputedProps () const
 clears all of our computed properties
 
void updateProps (const RDProps &source, bool preserveExisting=false)
 update the properties from another
 

Protected Member Functions

void setOwningMol (ROMol *other)
 sets our owning molecule
 
void setOwningMol (ROMol &other)
 sets our owning molecule
 
void initAtom ()
 
void initFromOther (const Atom &other)
 

Protected Attributes

bool df_isAromatic
 
bool df_noImplicit
 
std::uint8_t d_numExplicitHs
 
std::int8_t d_formalCharge
 
std::uint8_t d_atomicNum
 
std::int8_t d_implicitValence
 
std::int8_t d_explicitValence
 
std::uint8_t d_numRadicalElectrons
 
std::uint8_t d_chiralTag
 
std::uint8_t d_hybrid
 
std::uint16_t d_isotope
 
atomindex_t d_index
 
ROMoldp_mol
 
AtomMonomerInfodp_monomerInfo
 
- Protected Attributes inherited from RDKit::RDProps
Dict d_props
 

Friends

class MolPickler
 the pickler needs access to our privates
 
class ROMol
 
class RWMol
 
std::ostream & operator<<) (std::ostream &target, const Atom &at)
 

Detailed Description

The class for representing atoms.

Notes:

  • many of the methods of Atom require that the Atom be associated with a molecule (an ROMol).
  • each Atom maintains a Dict of properties:
    • Each property is keyed by name and can store an arbitrary type.
    • Properties can be marked as calculated, in which case they will be cleared when the clearComputedProps() method is called.
    • Because they have no impact upon chemistry, all property operations are const, this allows extra flexibility for clients who need to store extra data on Atom objects.
  • Atom objects are lazy about computing their explicit and implicit valence values. These will not be computed until their values are requested.

Chirality:

The chirality of an Atom is determined by two things:

  • its chiralTag
  • the input order of its bonds (see note below for handling of implicit Hs)

For tetrahedral coordination, the chiralTag tells you what direction you have to rotate to get from bond 2 to bond 3 while looking down bond 1. This is pretty much identical to the SMILES representation of chirality.

NOTE: if an atom has an implicit H, the bond to that H is considered to be at the end of the list of other bonds.

Definition at line 75 of file Atom.h.

Member Typedef Documentation

◆ QUERYATOM_QUERY

Member Enumeration Documentation

◆ ChiralType

store type of chirality

Enumerator
CHI_UNSPECIFIED 

chirality that hasn't been specified

CHI_TETRAHEDRAL_CW 

tetrahedral: clockwise rotation (SMILES @@)

CHI_TETRAHEDRAL_CCW 

tetrahedral: counter-clockwise rotation (SMILES

CHI_OTHER 

some unrecognized type of chirality

CHI_TETRAHEDRAL 

tetrahedral, use permutation flag

CHI_ALLENE 

allene, use permutation flag

CHI_SQUAREPLANAR 

square planar, use permutation flag

CHI_TRIGONALBIPYRAMIDAL 

trigonal bipyramidal, use permutation flag

CHI_OCTAHEDRAL 

octahedral, use permutation flag

Definition at line 99 of file Atom.h.

◆ HybridizationType

store hybridization

Enumerator
UNSPECIFIED 

hybridization that hasn't been specified

SP 
SP2 
SP3 
SP2D 
SP3D 
SP3D2 
OTHER 

unrecognized hybridization

Definition at line 86 of file Atom.h.

Constructor & Destructor Documentation

◆ Atom() [1/5]

RDKit::Atom::Atom ( )

◆ Atom() [2/5]

RDKit::Atom::Atom ( unsigned int  num)
explicit

construct an Atom with a particular atomic number

◆ Atom() [3/5]

RDKit::Atom::Atom ( const std::string &  what)
explicit

construct an Atom with a particular symbol (looked up in the PeriodicTable)

◆ Atom() [4/5]

RDKit::Atom::Atom ( const Atom other)

◆ Atom() [5/5]

RDKit::Atom::Atom ( Atom &&  other)
default

◆ ~Atom()

virtual RDKit::Atom::~Atom ( )
virtual

Member Function Documentation

◆ calcExplicitValence()

int RDKit::Atom::calcExplicitValence ( bool  strict = true)

calculates and returns our explicit valence

Notes:

  • requires an owning molecule

◆ calcImplicitValence()

int RDKit::Atom::calcImplicitValence ( bool  strict = true)

calculates and returns our implicit valence

Notes:

  • requires an owning molecule

◆ copy()

virtual Atom * RDKit::Atom::copy ( ) const
virtual

makes a copy of this Atom and returns a pointer to it.

Note: the caller is responsible for deleteing the result

Reimplemented in RDKit::QueryAtom.

◆ expandQuery()

virtual void RDKit::Atom::expandQuery ( QUERYATOM_QUERY what,
Queries::CompositeQueryType  how = Queries::COMPOSITE_AND,
bool  maintainOrder = true 
)
virtual

NOT CALLABLE.

Reimplemented in RDKit::QueryAtom.

◆ getAtomicNum()

int RDKit::Atom::getAtomicNum ( ) const
inline

◆ getAtomMapNum()

int RDKit::Atom::getAtomMapNum ( ) const
inline

Gets the atom map Number of the atom, if no atom map exists, 0 is returned.

Definition at line 403 of file Atom.h.

◆ getChiralTag()

ChiralType RDKit::Atom::getChiralTag ( ) const
inline

returns our chiralTag

Definition at line 262 of file Atom.h.

Referenced by RDKit::queryAtomHasChiralTag(), and RDKit::queryAtomMissingChiralTag().

◆ getDegree()

unsigned int RDKit::Atom::getDegree ( ) const

returns the explicit degree of the Atom (number of bonded neighbors in the graph)

Notes:

  • requires an owning molecule

Referenced by RDDepict::getAtomDepictRank(), and RDKit::queryAtomExplicitDegree().

◆ getExplicitValence()

int RDKit::Atom::getExplicitValence ( ) const

returns the explicit valence (including Hs) of this atom

Referenced by RDKit::queryAtomExplicitValence().

◆ getFormalCharge()

int RDKit::Atom::getFormalCharge ( ) const
inline

returns the formal charge of this atom

Definition at line 229 of file Atom.h.

Referenced by RDKit::QueryAtom::QueryAtom(), RDKit::queryAtomFormalCharge(), and RDKit::queryAtomNegativeFormalCharge().

◆ getHybridization()

HybridizationType RDKit::Atom::getHybridization ( ) const
inline

returns our hybridization

Definition at line 269 of file Atom.h.

Referenced by RDKit::queryAtomHybridization().

◆ getIdx()

◆ getImplicitValence()

int RDKit::Atom::getImplicitValence ( ) const

returns the implicit valence for this Atom

Notes:

  • requires an owning molecule

Referenced by RDKit::queryAtomImplicitValence().

◆ getIsAromatic()

bool RDKit::Atom::getIsAromatic ( ) const
inline

returns our isAromatic flag

Definition at line 247 of file Atom.h.

Referenced by RDKit::queryAtomAliphatic(), RDKit::queryAtomAromatic(), and RDKit::queryAtomType().

◆ getIsotope()

unsigned int RDKit::Atom::getIsotope ( ) const
inline

returns our isotope number

Definition at line 255 of file Atom.h.

Referenced by RDKit::QueryAtom::QueryAtom(), and RDKit::queryAtomIsotope().

◆ getMass()

double RDKit::Atom::getMass ( ) const

returns our mass

Referenced by RDKit::queryAtomMass().

◆ getMonomerInfo() [1/2]

AtomMonomerInfo * RDKit::Atom::getMonomerInfo ( )
inline

Definition at line 385 of file Atom.h.

◆ getMonomerInfo() [2/2]

const AtomMonomerInfo * RDKit::Atom::getMonomerInfo ( ) const
inline

Definition at line 386 of file Atom.h.

◆ getNoImplicit()

bool RDKit::Atom::getNoImplicit ( ) const
inline

returns the noImplicit flag

Definition at line 237 of file Atom.h.

◆ getNumExplicitHs()

unsigned int RDKit::Atom::getNumExplicitHs ( ) const
inline

returns our number of explicit Hs

Definition at line 242 of file Atom.h.

Referenced by RDKit::queryAtomExplicitValence().

◆ getNumImplicitHs()

unsigned int RDKit::Atom::getNumImplicitHs ( ) const

returns the number of implicit Hs this Atom is bound to

Notes:

  • requires an owning molecule

◆ getNumRadicalElectrons()

unsigned int RDKit::Atom::getNumRadicalElectrons ( ) const
inline

returns the number of radical electrons for this Atom

Notes:

  • requires an owning molecule

Definition at line 225 of file Atom.h.

Referenced by RDKit::QueryAtom::QueryAtom(), and RDKit::queryAtomNumRadicalElectrons().

◆ getOwningMol()

◆ getPerturbationOrder()

int RDKit::Atom::getPerturbationOrder ( const INT_LIST probe) const

returns the perturbation order for a list of integers

This value is associated with chirality.

Parameters
probea list of bond indices. This must be the same length as our number of incoming bonds (our degree).
Returns
the number of swaps required to convert the ordering of the probe list to match the order of our incoming bonds: e.g. if our incoming bond order is: [0,1,2,3]
  getPerturbationOrder([1,0,2,3]) = 1
  getPerturbationOrder([1,2,3,0]) = 3
  getPerturbationOrder([1,2,0,3]) = 2

See the class documentation for a more detailed description of our representation of chirality.

Notes:

  • requires an owning molecule

◆ getQuery()

virtual QUERYATOM_QUERY * RDKit::Atom::getQuery ( ) const
virtual

NOT CALLABLE.

Reimplemented in RDKit::QueryAtom.

Referenced by RDKit::describeQuery(), and RDKit::isAtomDummy().

◆ getQueryType()

virtual std::string RDKit::Atom::getQueryType ( ) const
inlinevirtual

Reimplemented in RDKit::QueryAtom.

Definition at line 288 of file Atom.h.

◆ getSymbol()

std::string RDKit::Atom::getSymbol ( ) const

returns our symbol (determined by our atomic number)

◆ getTotalDegree()

unsigned int RDKit::Atom::getTotalDegree ( ) const

returns the total degree of the Atom (number of bonded neighbors + number of Hs)

Notes:

  • requires an owning molecule

Referenced by RDKit::queryAtomTotalDegree(), and RDKit::queryAtomUnsaturated().

◆ getTotalNumHs()

unsigned int RDKit::Atom::getTotalNumHs ( bool  includeNeighbors = false) const

returns the total number of Hs (implicit and explicit) that this Atom is bound to

Notes:

  • requires an owning molecule

Referenced by RDKit::queryAtomHasImplicitH(), RDKit::queryAtomHCount(), and RDKit::queryAtomImplicitHCount().

◆ getTotalValence()

unsigned int RDKit::Atom::getTotalValence ( ) const

returns the total valence (implicit and explicit) for an atom

Notes:

  • requires an owning molecule

Referenced by RDKit::queryAtomTotalValence(), and RDKit::queryAtomUnsaturated().

◆ hasOwningMol()

bool RDKit::Atom::hasOwningMol ( ) const
inline

returns whether or not this instance belongs to a molecule

Definition at line 142 of file Atom.h.

◆ hasQuery()

virtual bool RDKit::Atom::hasQuery ( ) const
inlinevirtual

Reimplemented in RDKit::QueryAtom.

Definition at line 286 of file Atom.h.

Referenced by RDKit::describeQuery(), and RDKit::isAtomDummy().

◆ hasValenceViolation()

bool RDKit::Atom::hasValenceViolation ( ) const

returns whether the atom has a valency violation or not

Notes:

  • requires an owning molecule

◆ initAtom()

void RDKit::Atom::initAtom ( )
protected

◆ initFromOther()

void RDKit::Atom::initFromOther ( const Atom other)
protected

◆ invertChirality()

bool RDKit::Atom::invertChirality ( )

inverts our chiralTag, returns whether or not a change was made

◆ Match()

virtual bool RDKit::Atom::Match ( Atom const what) const
virtual

returns whether or not we match the argument

Notes: The general rule is that if a property on this atom has a non-default value, the property on the other atom must have the same value. The exception to this is H counts, which are ignored. These turns out to be impossible to handle generally, so rather than having odd and hard-to-explain exceptions, we ignore them entirely.

Here are the rules for atom-atom matching: | This | Other | Match | Reason | CCO | CCO | Yes | | CCO | CC[O-] | Yes | | CC[O-] | CCO | No | Charge | CC[O-] | CC[O-] | Yes | | CC[OH] | CC[O-] | Yes | | CC[OH] | CCOC | Yes | | CCO | CCOC | Yes | | CCC | CCC | Yes | | CCC | CC[14C] | Yes | | CC[14C] | CCC | No | Isotope | CC[14C] | CC[14C] | Yes | | C | OCO | Yes | | [CH] | OCO | Yes | | [CH2] | OCO | Yes | | [CH3] | OCO | No | Radical | C | O[CH2]O | Yes | | [CH2] | O[CH2]O | Yes |

Reimplemented in RDKit::QueryAtom.

◆ needsUpdatePropertyCache()

bool RDKit::Atom::needsUpdatePropertyCache ( ) const

◆ operator=() [1/2]

Atom & RDKit::Atom::operator= ( Atom &&  other)
default

◆ operator=() [2/2]

Atom & RDKit::Atom::operator= ( const Atom other)

◆ setAtomicNum()

void RDKit::Atom::setAtomicNum ( int  newNum)
inline

sets our atomic number

Definition at line 136 of file Atom.h.

◆ setAtomMapNum()

void RDKit::Atom::setAtomMapNum ( int  mapno,
bool  strict = true 
)
inline

Set the atom map Number of the atom.

Definition at line 391 of file Atom.h.

References PRECONDITION.

◆ setChiralTag()

void RDKit::Atom::setChiralTag ( ChiralType  what)
inline

sets our chiralTag

Definition at line 258 of file Atom.h.

◆ setFormalCharge()

void RDKit::Atom::setFormalCharge ( int  what)
inline

set's the formal charge of this atom

Definition at line 231 of file Atom.h.

◆ setHybridization()

void RDKit::Atom::setHybridization ( HybridizationType  what)
inline

sets our hybridization

Definition at line 267 of file Atom.h.

◆ setIdx() [1/2]

template<class U >
void RDKit::Atom::setIdx ( const U  index)
inline

overload

Definition at line 161 of file Atom.h.

◆ setIdx() [2/2]

void RDKit::Atom::setIdx ( unsigned int  index)
inline

sets our index within the ROMol

Notes:

  • this makes no sense if we do not have an owning molecule
  • the index should be < this->getOwningMol()->getNumAtoms()

Definition at line 158 of file Atom.h.

◆ setIsAromatic()

void RDKit::Atom::setIsAromatic ( bool  what)
inline

sets our isAromatic flag, indicating whether or not we are aromatic

Definition at line 245 of file Atom.h.

◆ setIsotope()

void RDKit::Atom::setIsotope ( unsigned int  what)

sets our isotope number

◆ setMonomerInfo()

void RDKit::Atom::setMonomerInfo ( AtomMonomerInfo info)
inline

takes ownership of the pointer

Definition at line 388 of file Atom.h.

◆ setNoImplicit()

void RDKit::Atom::setNoImplicit ( bool  what)
inline

sets our noImplicit flag, indicating whether or not we are allowed to have implicit Hs

Definition at line 235 of file Atom.h.

◆ setNumExplicitHs()

void RDKit::Atom::setNumExplicitHs ( unsigned int  what)
inline

sets our number of explicit Hs

Definition at line 240 of file Atom.h.

◆ setNumRadicalElectrons()

void RDKit::Atom::setNumRadicalElectrons ( unsigned int  num)
inline

Definition at line 226 of file Atom.h.

◆ setOwningMol() [1/2]

void RDKit::Atom::setOwningMol ( ROMol other)
inlineprotected

sets our owning molecule

Definition at line 413 of file Atom.h.

References setOwningMol().

Referenced by setOwningMol().

◆ setOwningMol() [2/2]

void RDKit::Atom::setOwningMol ( ROMol other)
protected

sets our owning molecule

Referenced by RDKit::SLNParse::closeRingBond().

◆ setQuery()

virtual void RDKit::Atom::setQuery ( QUERYATOM_QUERY what)
virtual

NOT CALLABLE.

Reimplemented in RDKit::QueryAtom.

◆ updatePropertyCache()

void RDKit::Atom::updatePropertyCache ( bool  strict = true)

calculates any of our lazy properties

Notes:

  • requires an owning molecule
  • the current lazy properties are implicit and explicit valence

Friends And Related Symbol Documentation

◆ MolPickler

the pickler needs access to our privates

Definition at line 76 of file Atom.h.

◆ operator<<)

std::ostream & operator<<) ( std::ostream &  target,
const Atom at 
)
friend

◆ ROMol

friend class ROMol
friend

Definition at line 77 of file Atom.h.

◆ RWMol

friend class RWMol
friend

Definition at line 78 of file Atom.h.

Member Data Documentation

◆ d_atomicNum

std::uint8_t RDKit::Atom::d_atomicNum
protected

Definition at line 419 of file Atom.h.

◆ d_chiralTag

std::uint8_t RDKit::Atom::d_chiralTag
protected

Definition at line 425 of file Atom.h.

◆ d_explicitValence

std::int8_t RDKit::Atom::d_explicitValence
protected

Definition at line 423 of file Atom.h.

◆ d_formalCharge

std::int8_t RDKit::Atom::d_formalCharge
protected

Definition at line 418 of file Atom.h.

◆ d_hybrid

std::uint8_t RDKit::Atom::d_hybrid
protected

Definition at line 426 of file Atom.h.

◆ d_implicitValence

std::int8_t RDKit::Atom::d_implicitValence
protected

Definition at line 423 of file Atom.h.

◆ d_index

atomindex_t RDKit::Atom::d_index
protected

Definition at line 429 of file Atom.h.

◆ d_isotope

std::uint16_t RDKit::Atom::d_isotope
protected

Definition at line 428 of file Atom.h.

◆ d_numExplicitHs

std::uint8_t RDKit::Atom::d_numExplicitHs
protected

Definition at line 417 of file Atom.h.

◆ d_numRadicalElectrons

std::uint8_t RDKit::Atom::d_numRadicalElectrons
protected

Definition at line 424 of file Atom.h.

◆ df_isAromatic

bool RDKit::Atom::df_isAromatic
protected

Definition at line 415 of file Atom.h.

◆ df_noImplicit

bool RDKit::Atom::df_noImplicit
protected

Definition at line 416 of file Atom.h.

◆ dp_mol

ROMol* RDKit::Atom::dp_mol
protected

Definition at line 431 of file Atom.h.

◆ dp_monomerInfo

AtomMonomerInfo* RDKit::Atom::dp_monomerInfo
protected

Definition at line 432 of file Atom.h.


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