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residue.h
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/**********************************************************************
residue.h - Defines for residue properties, names, etc.
Copyright (C) 2001, 2002 OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
/**********************************************************************
Global arrays Residue, ElemDesc and function GetResidueNumber were
obtained in part or whole from RasMol2 by Roger Sayle.
***********************************************************************/
#ifndef OB_RESIDUE_H
#define OB_RESIDUE_H
#include <openbabel/babelconfig.h>
#ifndef OB_EXTERN
# define OB_EXTERN extern
#endif
#include <vector>
#include <string>
#include <openbabel/base.h>
namespace OpenBabel {
class OBAtom;
typedef std::vector<OBAtom*>::iterator OBAtomIterator;
class OBBond;
typedef std::vector<OBBond*>::iterator OBBondIterator;
// Class OBResidue
// class introduction in residue.cpp
class OBAPI OBResidue : public OBBase
{
public:
OBResidue(void);
OBResidue(const OBResidue &);
virtual ~OBResidue(void);
OBResidue &operator=(const OBResidue &);
void AddAtom(OBAtom *atom);
void InsertAtom(OBAtom *atom);
void RemoveAtom(OBAtom *atom);
bool Clear();
void SetName(const std::string &resname);
void SetNum(const unsigned int resnum);
void SetNum(const std::string resnum);
void SetChain(const char chain);
void SetChainNum(const unsigned int chainnum);
void SetIdx(const unsigned int idx);
void SetInsertionCode(const char insertioncode);
void SetAtomID(OBAtom *atom, const std::string &id);
void SetHetAtom(OBAtom *atom, bool hetatm);
void SetSerialNum(OBAtom *atom, unsigned int sernum);
std::string GetName(void) const;
int GetNum(void);
std::string GetNumString(void);
unsigned int GetNumAtoms() const;
char GetChain(void) const;
unsigned int GetChainNum(void) const;
unsigned int GetIdx(void) const;
unsigned int GetResKey(void) const;
std::vector<OBAtom*> GetAtoms(void) const;
std::vector<OBBond*> GetBonds(bool exterior= true)const;
std::string GetAtomID(OBAtom *atom) const;
unsigned GetSerialNum(OBAtom *atom) const;
char GetInsertionCode(void) const;
bool GetAminoAcidProperty(int) const;
bool GetAtomProperty(OBAtom *a, int) const;
bool GetResidueProperty(int) const;
bool IsHetAtom(OBAtom *atom) const;
bool IsResidueType(int) const;
OBAtomIterator BeginAtoms() { return _atoms.begin(); }
OBAtomIterator EndAtoms() { return _atoms.end(); }
OBAtom *BeginAtom(std::vector<OBAtom*>::iterator &i);
OBAtom *NextAtom(std::vector<OBAtom*>::iterator &i);
protected: // members
unsigned int _idx;
char _chain;
unsigned int _aakey;
unsigned int _reskey;
std::string _resnum;
std::string _resname;
char _insertioncode;
std::vector<bool> _hetatm;
std::vector<std::string> _atomid;
std::vector<OBAtom*> _atoms;
std::vector<unsigned int> _sernum;
// Now in OBBase
// std::vector<OBGenericData*> _vdata; //!< Custom data
}; // OBResidue
// Global Definitions
#define MAXSETNO 40
#define MAXELEM 29
#define MAXRES 54
// Amino Acid Definitions
#define AA_ALA (1<<1)
#define AA_GLY (1<<2)
#define AA_LEU (1<<3)
#define AA_SER (1<<4)
#define AA_VAL (1<<5)
#define AA_THR (1<<6)
#define AA_LYS (1<<7)
#define AA_ASP (1<<8)
#define AA_ILE (1<<9)
#define AA_ASN (1<<10)
#define AA_GLU (1<<11)
#define AA_PRO (1<<12)
#define AA_ARG (1<<13)
#define AA_PHE (1<<14)
#define AA_GLN (1<<15)
#define AA_TYR (1<<16)
#define AA_HIS (1<<17)
#define AA_CYS (1<<18)
#define AA_MET (1<<19)
#define AA_TRP (1<<20)
// Amino Acid Property Definitions
#define IS_ACIDIC(x) ((x) & ((AA_ASP)|(AA_GLU)))
#define IS_ACYCLIC(x) ((x) & ((AA_ALA)|(AA_GLY)|(AA_LEU)|(AA_SER)| \
(AA_VAL)|(AA_THR)|(AA_LYS)|(AA_ASP)| \
(AA_ILE)|(AA_ASN)|(AA_GLU)|(AA_GLN)| \
(AA_CYS)|(AA_MET)))
#define IS_ALIPHATIC(x) ((x) & ((AA_ALA)|(AA_GLY)|(AA_ILE)|(AA_LEU)| \
(AA_VAL)))
#define IS_AROMATIC(x) ((x) & ((AA_HIS)|(AA_PHE)|(AA_TRP)|(AA_TYR)))
#define IS_BASIC(x) ((x) & ((AA_ARG)|(AA_HIS)|(AA_LYS)))
#define IS_BURIED(x) ((x) & ((AA_ALA)|(AA_CYS)|(AA_ILE)|(AA_LEU)| \
(AA_MET)|(AA_PHE)|(AA_TRP)|(AA_VAL)))
#define IS_CHARGED(x) ((x) & ((AA_ASP)|(AA_GLU)|(AA_ARG)|(AA_HIS)| \
(AA_LYS)))
#define IS_CYCLIC(x) ((x) & ((AA_HIS)|(AA_PHE)|(AA_PRO)|(AA_TRP)| \
(AA_TYR)))
#define IS_HYDROPHOBIC(x) ((x) & ((AA_ALA)|(AA_LEU)|(AA_VAL)|(AA_ILE)| \
(AA_PRO)|(AA_PHE)|(AA_MET)|(AA_TRP)))
#define IS_LARGE(x) ((x) & ((AA_ARG)|(AA_PHE)|(AA_GLN)|(AA_TYR)| \
(AA_HIS)|(AA_LEU)|(AA_LYS)|(AA_ILE)| \
(AA_GLU)|(AA_MET)|(AA_TRP)))
#define IS_MEDIUM(x) ((x) & ((AA_VAL)|(AA_THR)|(AA_ASP)|(AA_ASN)| \
(AA_PRO)|(AA_CYS)))
#define IS_NEGATIVE(x) ((x) & ((AA_ASP)|(AA_GLU)))
#define IS_NEUTRAL(x) ((x) & ((AA_ALA)|(AA_GLY)|(AA_LEU)|(AA_SER)| \
(AA_VAL)|(AA_THR)|(AA_PHE)|(AA_GLN)| \
(AA_TYR)|(AA_HIS)|(AA_CYS)|(AA_MET)| \
(AA_TRP)|(AA_ILE)|(AA_ASN)|(AA_PRO)))
#define IS_POLAR(x) ((x) & ((AA_ASP)|(AA_ILE)|(AA_ASN)|(AA_GLU)| \
(AA_SER)|(AA_THR)|(AA_ARG)|(AA_GLN)| \
(AA_CYS)|(AA_HIS)))
#define IS_POSITIVE(x) ((x) & ((AA_ARG)|(AA_HIS)|(AA_LYS)))
#define IS_SMALL(x) ((x) & ((AA_ALA)|(AA_GLY)|(AA_SER)))
#define IS_SURFACE(x) ((x) & ((AA_THR)|(AA_LYS)|(AA_ASP)|(AA_ILE)| \
(AA_ASN)|(AA_GLU)|(AA_PRO)|(AA_ARG)| \
(AA_GLY)|(AA_SER)|(AA_GLN)|(AA_TYR)| \
(AA_HIS)))
namespace OBAminoAcidProperty
{
enum
{
ACIDIC = 0,
ACYCLIC = 1,
ALIPHATIC = 2,
AROMATIC = 3,
BASIC = 4,
BURIED = 5,
CHARGED = 6,
CYCLIC = 7,
HYDROPHOBIC = 8,
LARGE = 9,
MEDIUM = 10,
NEGATIVE = 11,
NEUTRAL = 12,
POLAR = 13,
POSITIVE = 14,
SMALL = 15,
SURFACE = 16
};
}
namespace OBResidueAtomProperty
{
enum
{
ALPHA_CARBON = 0,
AMINO_BACKBONE = 1,
BACKBONE = 2,
CYSTEINE_SULPHUR = 3,
LIGAND = 4,
NUCLEIC_BACKBONE = 5,
SHAPELY_BACKBONE = 6,
SHAPELY_SPECIAL = 7,
SIDECHAIN = 8,
SUGAR_PHOSPHATE = 9
};
}
// some of these are invalid or troublesome in scripting interfaces
// so they are removed by the #ifndef SWIG parts
// (otherwise ignore them for C++ use)
namespace OBResidueIndex
{
enum
{
ALA = 0,
GLY = 1,
LEU = 2,
SER = 3,
VAL = 4,
#ifndef SWIGPERL
THR = 5,
#endif
LYS = 6,
ASP = 7,
ILE = 8,
ASN = 9,
GLU = 10,
PRO = 11,
ARG = 12,
PHE = 13,
GLN = 14,
TYR = 15,
HIS = 16,
CYS = 17,
MET = 18,
TRP = 19,
ASX = 20,
GLX = 21,
PCA = 22,
HYP = 23,
A = 24,
C = 25,
G = 26,
T = 27,
U = 28,
UPLUS = 29,
I = 30,
_1MA = 32,
_5MC = 32,
OMC = 33,
_1MG = 34,
_2MG = 35,
M2G = 36,
_7MG = 37,
OMG = 38,
YG = 39,
H2U = 40,
_5MU = 41,
PSU = 42,
UNK = 43,
ACE = 44,
FOR = 45,
HOH = 46,
DOD = 47,
SO4 = 48,
PO4 = 49,
NAD = 50,
COA = 51,
NAP = 52,
NDP = 53
};
}
namespace OBResidueProperty
{
enum
{
AMINO = 0,
AMINO_NUCLEO = 1,
COENZYME = 2,
ION = 3,
NUCLEO = 4,
PROTEIN = 5,
PURINE = 6,
PYRIMIDINE = 7,
SOLVENT = 8,
WATER = 9
};
}
} // end namespace OpenBabel
#endif
base.h
Base classes to build a graph.
OpenBabel::OBAtom
Atom class.
Definition atom.h:72
OpenBabel::OBBase
Base Class.
Definition base.h:240
OpenBabel::OBResidue::SetChain
void SetChain(const char chain)
Set the chain ID for this residue.
Definition residue.cpp:942
OpenBabel::OBResidue::GetAtomProperty
bool GetAtomProperty(OBAtom *a, int) const
Definition residue.cpp:1169
OpenBabel::OBResidue::GetName
std::string GetName(void) const
Definition residue.cpp:1034
OpenBabel::OBResidue::_idx
unsigned int _idx
Residue index (i.e., internal index in an OBMol).
Definition residue.h:166
OpenBabel::OBResidue::SetInsertionCode
void SetInsertionCode(const char insertioncode)
Definition residue.cpp:739
OpenBabel::OBResidue::SetSerialNum
void SetSerialNum(OBAtom *atom, unsigned int sernum)
Set the atomic serial number for a given atom (see OBSerialNums).
Definition residue.cpp:989
OpenBabel::OBResidue::operator=
OBResidue & operator=(const OBResidue &)
Definition residue.cpp:861
OpenBabel::OBResidue::GetNumAtoms
unsigned int GetNumAtoms() const
Definition residue.cpp:1049
OpenBabel::OBResidue::SetIdx
void SetIdx(const unsigned int idx)
Definition residue.cpp:952
OpenBabel::OBResidue::OBResidue
OBResidue(void)
Constructor.
Definition residue.cpp:821
OpenBabel::OBResidue::GetBonds
std::vector< OBBond * > GetBonds(bool exterior=true) const
Definition residue.cpp:1001
OpenBabel::OBResidue::GetAminoAcidProperty
bool GetAminoAcidProperty(int) const
Definition residue.cpp:1126
OpenBabel::OBResidue::_sernum
std::vector< unsigned int > _sernum
List of serial numbers.
Definition residue.h:177
OpenBabel::OBResidue::_atomid
std::vector< std::string > _atomid
Residue atom text IDs.
Definition residue.h:175
OpenBabel::OBResidue::SetHetAtom
void SetHetAtom(OBAtom *atom, bool hetatm)
Definition residue.cpp:982
OpenBabel::OBResidue::GetResidueProperty
bool GetResidueProperty(int) const
Definition residue.cpp:1214
OpenBabel::OBResidue::_insertioncode
char _insertioncode
PBB insertion code.
Definition residue.h:172
OpenBabel::OBResidue::GetNumString
std::string GetNumString(void)
Definition residue.cpp:1039
OpenBabel::OBResidue::GetIdx
unsigned int GetIdx(void) const
Definition residue.cpp:1067
OpenBabel::OBResidue::SetName
void SetName(const std::string &resname)
Set the name of this residue (e.g., "ALA"). Use 3-char PDB standard names. http://www....
Definition residue.cpp:957
OpenBabel::OBResidue::EndAtoms
OBAtomIterator EndAtoms()
Definition residue.h:155
OpenBabel::OBResidue::SetNum
void SetNum(const unsigned int resnum)
Set the residue number (in the sequence).
Definition residue.cpp:963
OpenBabel::OBResidue::GetNum
int GetNum(void)
Definition residue.cpp:1044
OpenBabel::OBResidue::GetAtoms
std::vector< OBAtom * > GetAtoms(void) const
Definition residue.cpp:996
OpenBabel::OBResidue::_reskey
unsigned int _reskey
Residue key ID – see SetResidueKeys().
Definition residue.h:169
OpenBabel::OBResidue::GetSerialNum
unsigned GetSerialNum(OBAtom *atom) const
Definition residue.cpp:1090
OpenBabel::OBResidue::GetResKey
unsigned int GetResKey(void) const
Definition residue.cpp:1072
OpenBabel::OBResidue::_chain
char _chain
Chain ID.
Definition residue.h:167
OpenBabel::OBResidue::_atoms
std::vector< OBAtom * > _atoms
List of OBAtom in this residue.
Definition residue.h:176
OpenBabel::OBResidue::SetChainNum
void SetChainNum(const unsigned int chainnum)
Set the chain number for this residue.
Definition residue.cpp:947
OpenBabel::OBResidue::IsResidueType
bool IsResidueType(int) const
Definition residue.cpp:1262
OpenBabel::OBResidue::GetChainNum
unsigned int GetChainNum(void) const
Definition residue.cpp:1059
OpenBabel::OBResidue::GetChain
char GetChain(void) const
Definition residue.cpp:1054
OpenBabel::OBResidue::AddAtom
void AddAtom(OBAtom *atom)
Add atom to this residue. Updates the atom via OBAtom::SetResidue().
Definition residue.cpp:885
OpenBabel::OBResidue::Clear
bool Clear()
Definition residue.cpp:921
OpenBabel::OBResidue::SetAtomID
void SetAtomID(OBAtom *atom, const std::string &id)
Definition residue.cpp:975
OpenBabel::OBResidue::_aakey
unsigned int _aakey
Amino Acid key ID – see SetResidueKeys().
Definition residue.h:168
OpenBabel::OBResidue::_resnum
std::string _resnum
Residue number (i.e., in file) 23, 1B, etc.
Definition residue.h:170
OpenBabel::OBResidue::InsertAtom
void InsertAtom(OBAtom *atom)
Add atom to this residue. Updates the atom via OBAtom::SetResidue().
Definition residue.cpp:898
OpenBabel::OBResidue::GetAtomID
std::string GetAtomID(OBAtom *atom) const
Definition residue.cpp:1082
OpenBabel::OBResidue::BeginAtoms
OBAtomIterator BeginAtoms()
Definition residue.h:153
OpenBabel::OBResidue::_resname
std::string _resname
Residue text name.
Definition residue.h:171
OpenBabel::OBResidue::_hetatm
std::vector< bool > _hetatm
Is a given atom a HETAM.
Definition residue.h:174
OpenBabel::OBResidue::RemoveAtom
void RemoveAtom(OBAtom *atom)
Remove atom from this residue and update the atom.
Definition residue.cpp:903
OpenBabel::OBResidue::GetInsertionCode
char GetInsertionCode(void) const
Definition residue.cpp:1077
OpenBabel::OBResidue::IsHetAtom
bool IsHetAtom(OBAtom *atom) const
Definition residue.cpp:1098
OpenBabel::OBAminoAcidProperty
Residue property definitions.
Definition residue.h:258
OpenBabel::OBAminoAcidProperty::POSITIVE
@ POSITIVE
Definition residue.h:275
OpenBabel::OBAminoAcidProperty::ACIDIC
@ ACIDIC
Definition residue.h:261
OpenBabel::OBAminoAcidProperty::BASIC
@ BASIC
Definition residue.h:265
OpenBabel::OBAminoAcidProperty::AROMATIC
@ AROMATIC
Definition residue.h:264
OpenBabel::OBAminoAcidProperty::ACYCLIC
@ ACYCLIC
Definition residue.h:262
OpenBabel::OBAminoAcidProperty::CYCLIC
@ CYCLIC
Definition residue.h:268
OpenBabel::OBAminoAcidProperty::BURIED
@ BURIED
Definition residue.h:266
OpenBabel::OBAminoAcidProperty::MEDIUM
@ MEDIUM
Definition residue.h:271
OpenBabel::OBAminoAcidProperty::NEGATIVE
@ NEGATIVE
Definition residue.h:272
OpenBabel::OBAminoAcidProperty::HYDROPHOBIC
@ HYDROPHOBIC
Definition residue.h:269
OpenBabel::OBAminoAcidProperty::LARGE
@ LARGE
Definition residue.h:270
OpenBabel::OBAminoAcidProperty::POLAR
@ POLAR
Definition residue.h:274
OpenBabel::OBAminoAcidProperty::CHARGED
@ CHARGED
Definition residue.h:267
OpenBabel::OBAminoAcidProperty::ALIPHATIC
@ ALIPHATIC
Definition residue.h:263
OpenBabel::OBAminoAcidProperty::SMALL
@ SMALL
Definition residue.h:276
OpenBabel::OBAminoAcidProperty::SURFACE
@ SURFACE
Definition residue.h:277
OpenBabel::OBAminoAcidProperty::NEUTRAL
@ NEUTRAL
Definition residue.h:273
OpenBabel::OBResidueAtomProperty
Residue atom properties.
Definition residue.h:283
OpenBabel::OBResidueAtomProperty::NUCLEIC_BACKBONE
@ NUCLEIC_BACKBONE
Definition residue.h:291
OpenBabel::OBResidueAtomProperty::SIDECHAIN
@ SIDECHAIN
Definition residue.h:294
OpenBabel::OBResidueAtomProperty::BACKBONE
@ BACKBONE
Definition residue.h:288
OpenBabel::OBResidueAtomProperty::CYSTEINE_SULPHUR
@ CYSTEINE_SULPHUR
Definition residue.h:289
OpenBabel::OBResidueAtomProperty::LIGAND
@ LIGAND
Definition residue.h:290
OpenBabel::OBResidueAtomProperty::SUGAR_PHOSPHATE
@ SUGAR_PHOSPHATE
Definition residue.h:295
OpenBabel::OBResidueAtomProperty::AMINO_BACKBONE
@ AMINO_BACKBONE
Definition residue.h:287
OpenBabel::OBResidueAtomProperty::SHAPELY_BACKBONE
@ SHAPELY_BACKBONE
Definition residue.h:292
OpenBabel::OBResidueAtomProperty::SHAPELY_SPECIAL
@ SHAPELY_SPECIAL
Definition residue.h:293
OpenBabel::OBResidueAtomProperty::ALPHA_CARBON
@ ALPHA_CARBON
Definition residue.h:286
OpenBabel::OBResidueIndex
Residue names (index into Residue[] array).
Definition residue.h:304
OpenBabel::OBResidueIndex::ASX
@ ASX
Definition residue.h:330
OpenBabel::OBResidueIndex::HIS
@ HIS
Definition residue.h:326
OpenBabel::OBResidueIndex::OMC
@ OMC
Definition residue.h:343
OpenBabel::OBResidueIndex::CYS
@ CYS
Definition residue.h:327
OpenBabel::OBResidueIndex::_1MG
@ _1MG
Definition residue.h:344
OpenBabel::OBResidueIndex::T
@ T
Definition residue.h:337
OpenBabel::OBResidueIndex::ASN
@ ASN
Definition residue.h:319
OpenBabel::OBResidueIndex::G
@ G
Definition residue.h:336
OpenBabel::OBResidueIndex::GLX
@ GLX
Definition residue.h:331
OpenBabel::OBResidueIndex::HYP
@ HYP
Definition residue.h:333
OpenBabel::OBResidueIndex::HOH
@ HOH
Definition residue.h:356
OpenBabel::OBResidueIndex::PHE
@ PHE
Definition residue.h:323
OpenBabel::OBResidueIndex::ASP
@ ASP
Definition residue.h:317
OpenBabel::OBResidueIndex::YG
@ YG
Definition residue.h:349
OpenBabel::OBResidueIndex::TYR
@ TYR
Definition residue.h:325
OpenBabel::OBResidueIndex::A
@ A
Definition residue.h:334
OpenBabel::OBResidueIndex::M2G
@ M2G
Definition residue.h:346
OpenBabel::OBResidueIndex::TRP
@ TRP
Definition residue.h:329
OpenBabel::OBResidueIndex::GLU
@ GLU
Definition residue.h:320
OpenBabel::OBResidueIndex::_7MG
@ _7MG
Definition residue.h:347
OpenBabel::OBResidueIndex::NAD
@ NAD
Definition residue.h:360
OpenBabel::OBResidueIndex::C
@ C
Definition residue.h:335
OpenBabel::OBResidueIndex::ACE
@ ACE
Definition residue.h:354
OpenBabel::OBResidueIndex::PRO
@ PRO
Definition residue.h:321
OpenBabel::OBResidueIndex::PSU
@ PSU
Definition residue.h:352
OpenBabel::OBResidueIndex::UNK
@ UNK
Definition residue.h:353
OpenBabel::OBResidueIndex::_1MA
@ _1MA
Definition residue.h:341
OpenBabel::OBResidueIndex::PO4
@ PO4
Definition residue.h:359
OpenBabel::OBResidueIndex::NDP
@ NDP
Definition residue.h:363
OpenBabel::OBResidueIndex::GLY
@ GLY
Definition residue.h:309
OpenBabel::OBResidueIndex::ALA
@ ALA
Definition residue.h:308
OpenBabel::OBResidueIndex::_2MG
@ _2MG
Definition residue.h:345
OpenBabel::OBResidueIndex::VAL
@ VAL
Definition residue.h:312
OpenBabel::OBResidueIndex::H2U
@ H2U
Definition residue.h:350
OpenBabel::OBResidueIndex::ARG
@ ARG
Definition residue.h:322
OpenBabel::OBResidueIndex::GLN
@ GLN
Definition residue.h:324
OpenBabel::OBResidueIndex::SO4
@ SO4
Definition residue.h:358
OpenBabel::OBResidueIndex::FOR
@ FOR
Definition residue.h:355
OpenBabel::OBResidueIndex::LEU
@ LEU
Definition residue.h:310
OpenBabel::OBResidueIndex::ILE
@ ILE
Definition residue.h:318
OpenBabel::OBResidueIndex::DOD
@ DOD
Definition residue.h:357
OpenBabel::OBResidueIndex::_5MU
@ _5MU
Definition residue.h:351
OpenBabel::OBResidueIndex::U
@ U
Definition residue.h:338
OpenBabel::OBResidueIndex::SER
@ SER
Definition residue.h:311
OpenBabel::OBResidueIndex::NAP
@ NAP
Definition residue.h:362
OpenBabel::OBResidueIndex::I
@ I
Definition residue.h:340
OpenBabel::OBResidueIndex::PCA
@ PCA
Definition residue.h:332
OpenBabel::OBResidueIndex::THR
@ THR
Definition residue.h:314
OpenBabel::OBResidueIndex::COA
@ COA
Definition residue.h:361
OpenBabel::OBResidueIndex::OMG
@ OMG
Definition residue.h:348
OpenBabel::OBResidueIndex::MET
@ MET
Definition residue.h:328
OpenBabel::OBResidueIndex::LYS
@ LYS
Definition residue.h:316
OpenBabel::OBResidueIndex::UPLUS
@ UPLUS
Definition residue.h:339
OpenBabel::OBResidueIndex::_5MC
@ _5MC
Definition residue.h:342
OpenBabel::OBResidueProperty
Residue types.
Definition residue.h:369
OpenBabel::OBResidueProperty::COENZYME
@ COENZYME
Definition residue.h:374
OpenBabel::OBResidueProperty::PYRIMIDINE
@ PYRIMIDINE
Definition residue.h:379
OpenBabel::OBResidueProperty::PROTEIN
@ PROTEIN
Definition residue.h:377
OpenBabel::OBResidueProperty::AMINO
@ AMINO
Definition residue.h:372
OpenBabel::OBResidueProperty::WATER
@ WATER
Definition residue.h:381
OpenBabel::OBResidueProperty::SOLVENT
@ SOLVENT
Definition residue.h:380
OpenBabel::OBResidueProperty::NUCLEO
@ NUCLEO
Definition residue.h:376
OpenBabel::OBResidueProperty::PURINE
@ PURINE
Definition residue.h:378
OpenBabel::OBResidueProperty::ION
@ ION
Definition residue.h:375
OpenBabel::OBResidueProperty::AMINO_NUCLEO
@ AMINO_NUCLEO
Definition residue.h:373
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23
OpenBabel::OBBondIterator
std::vector< OBBond * >::iterator OBBondIterator
A standard iterator over a vector of bonds.
Definition atom.h:46
OpenBabel::OBAtomIterator
std::vector< OBAtom * >::iterator OBAtomIterator
A standard iterator over a vector of atoms.
Definition atom.h:48