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types.h
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1 //
2 // Copyright (C) 2001-2016 Greg Landrum and Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10
11 #ifndef RD_TYPES_H
12 #define RD_TYPES_H
13
14 #ifdef WIN32
15 #define _USE_MATH_DEFINES
16 #endif
17
18 #include <cmath>
19
20 #include "Invariant.h"
21 #include "Dict.h"
22
23 #include <vector>
24 #include <deque>
25 #include <map>
26 #include <set>
27 #include <string>
28 #include <algorithm>
29 #include <numeric>
30 #include <list>
31 #include <limits>
32
33 #include <cstring>
34 #include <RDGeneral/BoostStartInclude.h>
35 #include <boost/any.hpp>
36 #include <boost/lexical_cast.hpp>
37 #include <RDGeneral/BoostEndInclude.h>
38
39 namespace RDKit {
40
41 namespace detail {
42 // used in various places for computed properties
43 extern const std::string computedPropName;
44 }
45
46 namespace common_properties {
47 ///////////////////////////////////////////////////////////////
48 // Molecule Props
49 extern const std::string _Name; // string
50 extern const std::string MolFileInfo; // string
51 extern const std::string MolFileComments; // string
52 extern const std::string _2DConf; // int (combine into dimension?)
53 extern const std::string _3DConf; // int
54 extern const std::string _doIsoSmiles; // int (should probably be removed)
55 extern const std::string extraRings; // vec<vec<int> >
56 extern const std::string _smilesAtomOutputOrder; // vec<int> computed
57 extern const std::string _StereochemDone; // int
58 extern const std::string _NeedsQueryScan; // int (bool)
59 extern const std::string _fragSMARTS; // std::string
60 extern const std::string maxAttachIdx; // int TemplEnumTools.cpp
61 extern const std::string origNoImplicit; // int (bool)
62 extern const std::string ringMembership; //? unused (molopstest.cpp)
63
64 // Computed Values
65 // ConnectivityDescriptors
66 extern const std::string _connectivityHKDeltas;// std::vector<double> computed
67 extern const std::string _connectivityNVals; // std::vector<double> computed
68
69 extern const std::string _crippenLogP; // double computed
70 extern const std::string _crippenLogPContribs; // std::vector<double> computed
71
72 extern const std::string _crippenMR; // double computed
73 extern const std::string _crippenMRContribs; // std::vector<double> computed
74
75 extern const std::string _labuteASA; // double computed
76 extern const std::string _labuteAtomContribs; // vec<double> computed
77 extern const std::string _labuteAtomHContrib; // double computed
78
79 extern const std::string _tpsa; // double computed
80 extern const std::string _tpsaAtomContribs; // vec<double> computed
81
82 extern const std::string numArom; // int computed (only uses in tests?)
83 extern const std::string _MMFFSanitized; // int (bool) computed
84
85 extern const std::string _CrippenLogP; // Unused (in the basement)
86 extern const std::string _CrippenMR; // Unused (in the basement)
87
88 ///////////////////////////////////////////////////////////////
89 // Atom Props
90
91 // Chirality stuff
92 extern const std::string _BondsPotentialStereo; // int (or bool) COMPUTED
93 extern const std::string _CIPCode; // std::string COMPUTED
94 extern const std::string _CIPRank; // int COMPUTED
95 extern const std::string _ChiralityPossible; // int
96 extern const std::string _UnknownStereo; // int (bool) AddHs/Chirality
97 extern const std::string _ringStereoAtoms; // int vect Canon/Chiral/MolHash/MolOps//Renumber//RWmol
98 extern const std::string _ringStereochemCand; // chirality bool COMPUTED
99 extern const std::string _ringStereoWarning; // obsolete ?
100
101 // Smiles parsing
102 extern const std::string _SmilesStart; // int
103 extern const std::string _TraversalBondIndexOrder; // ? unused
104 extern const std::string _TraversalRingClosureBond; // unsigned int
105 extern const std::string _TraversalStartPoint; // bool
106 extern const std::string _queryRootAtom; // int SLNParse/SubstructMatch
107 extern const std::string _hasMassQuery; // atom bool
108 extern const std::string _protected; // atom int (bool)
109 extern const std::string _supplementalSmilesLabel; // atom string (SmilesWrite)
110 extern const std::string _unspecifiedOrder;// atom int (bool) smarts/smiles
111 extern const std::string _RingClosures; // INT_VECT smarts/smiles/canon
112 extern const std::string atomLabel; // atom string from CXSMILES
113
114 // MDL Style Properties (MolFileParser)
115 extern const std::string molAtomMapNumber; // int
116 extern const std::string molFileAlias; // string
117 extern const std::string molFileValue; // string
118 extern const std::string molInversionFlag; // int
119 extern const std::string molParity; // int
120 extern const std::string molRxnComponent; // int
121 extern const std::string molRxnRole; // int
122 extern const std::string molTotValence; // int
123 extern const std::string _MolFileRLabel; // int
124 extern const std::string _MolFileChiralFlag; // int
125
126 extern const std::string dummyLabel; // atom string
127
128 // Reaction Information (Reactions.cpp)
129 extern const std::string _QueryFormalCharge; // int
130 extern const std::string _QueryHCount; // int
131 extern const std::string _QueryIsotope; // int
132 extern const std::string _QueryMass; // int = round(float * 1000)
133 extern const std::string _ReactionDegreeChanged; // int (bool)
134 extern const std::string NullBond; // int (bool)
135 extern const std::string _rgroupAtomMaps;
136 extern const std::string _rgroupBonds;
137
138 // SLN
139 extern const std::string _AtomID; // unsigned int SLNParser
140 extern const std::string _starred; // atom int COMPUTED (SLN)
141 extern const std::string _SLN_s; // string SLNAttribs (chiral info)
142 extern const std::string _Unfinished_SLN_; // int (bool)
143
144 // Smarts Smiles
145 extern const std::string _brokenChirality; // atom bool
146 extern const std::string isImplicit; // atom int (bool)
147 extern const std::string smilesSymbol; // atom string (only used in test?)
148
149 // Tripos
150 extern const std::string _TriposAtomType; // string Mol2FileParser
151 // missing defs for _TriposAtomName//_TriposPartialCharge...
152
153
154 ///////////////////////////////////////////////////////////////
155 // misc props
156 extern const std::string TWOD; // need THREED -> confusing using in TDTMol supplier
157 // converge with _2DConf?
158 extern const std::string BalabanJ; // mol double
159 extern const std::string BalanbanJ; // typo!! fix...
160
161 extern const std::string Discrims; // FragCatalog Entry
162 // Subgraphs::DiscrimTuple (uint32,uint32,uint32)
163 extern const std::string DistanceMatrix_Paths; // boost::shared_array<double>
164 // - note, confusing creation of names in
165 // - getDistanceMat
166 extern const std::string internalRgroupSmiles;
167
168 } // end common_properties
169 #ifndef WIN32
170 typedef long long int LONGINT;
171 #else
172 typedef __int64 LONGINT;
173 #endif
174 #ifdef max
175 #undef max // FUCK I hate this nonsense
176 #endif
177 #ifdef min
178 #undef min // FUCK I hate this nonsense
179 #endif
180
181 extern const double MAX_DOUBLE;
182 extern const double EPS_DOUBLE;
183 extern const double SMALL_DOUBLE;
184 extern const double MAX_INT;
185 extern const double MAX_LONGINT;
186
187 typedef unsigned int UINT;
188 typedef unsigned short USHORT;
189 typedef unsigned char UCHAR;
190
191 typedef std::vector<int> INT_VECT;
192 typedef INT_VECT::iterator INT_VECT_I;
193 typedef INT_VECT::const_iterator INT_VECT_CI;
194 typedef INT_VECT::reverse_iterator INT_VECT_RI;
195 typedef INT_VECT::const_reverse_iterator INT_VECT_CRI;
196
197 typedef std::list<int> INT_LIST;
198 typedef INT_LIST::iterator INT_LIST_I;
199 typedef INT_LIST::const_iterator INT_LIST_CI;
200
201 typedef std::list<INT_VECT> LIST_INT_VECT;
202 typedef LIST_INT_VECT::iterator LIST_INT_VECT_I;
203 typedef LIST_INT_VECT::const_iterator LIST_INT_VECT_CI;
204
205 typedef std::vector<INT_VECT> VECT_INT_VECT;
206 typedef VECT_INT_VECT::iterator VECT_INT_VECT_I;
207 typedef VECT_INT_VECT::const_iterator VECT_INT_VECT_CI;
208
209 typedef std::vector<UINT>::const_iterator UINT_VECT_CI;
210 typedef std::vector<UINT> UINT_VECT;
211
212 typedef std::vector<std::string>::const_iterator STR_VECT_CI;
213 typedef std::vector<std::string>::iterator STR_VECT_I;
214 typedef std::vector<std::string> STR_VECT;
215
216 typedef std::vector<double> DOUBLE_VECT;
217 typedef DOUBLE_VECT::iterator DOUBLE_VECT_I;
218 typedef DOUBLE_VECT::const_iterator DOUBLE_VECT_CI;
219 typedef std::vector<DOUBLE_VECT> VECT_DOUBLE_VECT;
220 typedef VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I;
221 typedef VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI;
222
223 typedef std::map<std::string, UINT> STR_UINT_MAP;
224 typedef std::map<std::string, UINT>::const_iterator STR_UINT_MAP_CI;
225
226 typedef std::map<int, INT_VECT> INT_INT_VECT_MAP;
227 typedef INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI;
228
229 typedef std::map<int, int> INT_MAP_INT;
230 typedef INT_MAP_INT::iterator INT_MAP_INT_I;
231 typedef INT_MAP_INT::const_iterator INT_MAP_INT_CI;
232
233 typedef std::deque<int> INT_DEQUE;
234 typedef INT_DEQUE::iterator INT_DEQUE_I;
235 typedef INT_DEQUE::const_iterator INT_DEQUE_CI;
236
237 typedef std::map<int, INT_DEQUE> INT_INT_DEQ_MAP;
238 typedef INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI;
239
240 typedef std::set<int> INT_SET;
241 typedef INT_SET::iterator INT_SET_I;
242 typedef INT_SET::const_iterator INT_SET_CI;
243
244 //! functor to compare two doubles with a tolerance
245 struct ltDouble {
246 public:
247 ltDouble() : _tol(1.0e-8){};
248 bool operator()(double d1, double d2) const {
249 if (fabs(d1 - d2) < _tol) {
250 return false;
251 } else {
252 return (d1 < d2);
253 }
254 }
255
256 private:
257 double _tol;
258 };
259
260 //! std::map from double to integer.
261 typedef std::map<double, int, ltDouble> DOUBLE_INT_MAP;
262
263 //! functor for returning the larger of two values
264 template <typename T>
265 struct larger_of {
266 T operator()(T arg1, T arg2) { return arg1 > arg2 ? arg1 : arg2; };
267 };
268
269 //! functor for comparing two strings
270 struct charptr_functor {
271 bool operator()(const char *s1, const char *s2) const {
272 // std::cout << s1 << " " << s2 << " " << strcmp(s1, s2) << "\n";
273
274 return strcmp(s1, s2) < 0;
275 };
276 };
277
278 //! \brief calculate the union of two INT_VECTs and put the results in a
279 //! third vector
280 void Union(const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res);
281
282 //! \brief calculate the intersection of two INT_VECTs and put the results in a
283 //! third vector
284 void Intersect(const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res);
285
286 //! calculating the union of the INT_VECT's in a VECT_INT_VECT
287 /*!
288 \param rings the INT_VECT's to consider
289 \param res used to return results
290 \param exclude any values in this optional INT_VECT will be excluded
291 from the union.
292 */
293 void Union(const VECT_INT_VECT &rings, INT_VECT &res,
294 const INT_VECT *exclude = NULL);
295
296 //! given a current combination of numbers change it to the next possible
297 // combination
298 /*!
299 \param comb the <b>sorted</b> vector to consider
300 \param tot the maximum number possible in the vector
301
302 \return -1 on failure, the index of the last number changed on success.
303 Example:
304 for all combinations 3 of numbers between 0 and tot=5
305 given (0,1,2) the function wil return (0,1,3) etc.
306
307
308 */
309 int nextCombination(INT_VECT &comb, int tot);
310
311 //! rounds a value to the closest int
312 double round(double v);
313
314 }; // end of namespace
315
316 #endif
RDKit::common_properties::_StereochemDone
const std::string _StereochemDone
RDKit::ltDouble::ltDouble
ltDouble()
Definition: types.h:247
RDKit::common_properties::_protected
const std::string _protected
RDKit::INT_LIST
std::list< int > INT_LIST
Definition: types.h:197
RDKit::USHORT
unsigned short USHORT
Definition: types.h:188
RDKit::common_properties::isImplicit
const std::string isImplicit
RDKit::common_properties::origNoImplicit
const std::string origNoImplicit
RDKit::Union
void Union(const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res)
calculate the union of two INT_VECTs and put the results in a third vector
RDKit::VECT_DOUBLE_VECT_I
VECT_DOUBLE_VECT::iterator VECT_DOUBLE_VECT_I
Definition: types.h:220
RDKit::DOUBLE_VECT_CI
DOUBLE_VECT::const_iterator DOUBLE_VECT_CI
Definition: types.h:218
RDKit::common_properties::_labuteAtomHContrib
const std::string _labuteAtomHContrib
RDKit::common_properties::_connectivityNVals
const std::string _connectivityNVals
BoostStartInclude.h
RDKit::common_properties::_rgroupAtomMaps
const std::string _rgroupAtomMaps
RDKit::VECT_INT_VECT_I
VECT_INT_VECT::iterator VECT_INT_VECT_I
Definition: types.h:206
RDKit::common_properties::_3DConf
const std::string _3DConf
RDKit::common_properties::_RingClosures
const std::string _RingClosures
RDKit::ltDouble
functor to compare two doubles with a tolerance
Definition: types.h:245
RDKit::MAX_INT
const double MAX_INT
RDKit::round
double round(double v)
rounds a value to the closest int
RDKit::common_properties::_labuteASA
const std::string _labuteASA
RDKit::common_properties::_crippenLogP
const std::string _crippenLogP
RDKit::common_properties::_unspecifiedOrder
const std::string _unspecifiedOrder
RDKit::STR_UINT_MAP_CI
std::map< std::string, UINT >::const_iterator STR_UINT_MAP_CI
Definition: types.h:224
RDKit::common_properties::BalabanJ
const std::string BalabanJ
RDKit::UINT_VECT_CI
std::vector< UINT >::const_iterator UINT_VECT_CI
Definition: types.h:209
RDKit::common_properties::_QueryMass
const std::string _QueryMass
RDKit::common_properties::MolFileInfo
const std::string MolFileInfo
RDKit::DOUBLE_VECT
std::vector< double > DOUBLE_VECT
Definition: types.h:216
RDKit::common_properties::_SLN_s
const std::string _SLN_s
RDKit::common_properties::molTotValence
const std::string molTotValence
RDKit::common_properties::_UnknownStereo
const std::string _UnknownStereo
RDKit::common_properties::TWOD
const std::string TWOD
RDKit::INT_MAP_INT_CI
INT_MAP_INT::const_iterator INT_MAP_INT_CI
Definition: types.h:231
Invariant.h
RDKit::common_properties::_ReactionDegreeChanged
const std::string _ReactionDegreeChanged
RDKit::common_properties::_ringStereoWarning
const std::string _ringStereoWarning
RDKit::larger_of::operator()
T operator()(T arg1, T arg2)
Definition: types.h:266
RDKit::INT_SET_I
INT_SET::iterator INT_SET_I
Definition: types.h:241
RDKit::MAX_DOUBLE
const double MAX_DOUBLE
RDKit::ltDouble::operator()
bool operator()(double d1, double d2) const
Definition: types.h:248
RDKit::common_properties::_Name
const std::string _Name
RDKit::common_properties::molAtomMapNumber
const std::string molAtomMapNumber
RDKit::UCHAR
unsigned char UCHAR
Definition: types.h:189
RDKit::common_properties::molParity
const std::string molParity
RDKit::INT_DEQUE_CI
INT_DEQUE::const_iterator INT_DEQUE_CI
Definition: types.h:235
RDKit::common_properties::NullBond
const std::string NullBond
RDKit::INT_LIST_I
INT_LIST::iterator INT_LIST_I
Definition: types.h:198
RDKit::VECT_DOUBLE_VECT
std::vector< DOUBLE_VECT > VECT_DOUBLE_VECT
Definition: types.h:219
RDKit::VECT_DOUBLE_VECT_CI
VECT_DOUBLE_VECT::const_iterator VECT_DOUBLE_VECT_CI
Definition: types.h:221
RDKit::DOUBLE_VECT_I
DOUBLE_VECT::iterator DOUBLE_VECT_I
Definition: types.h:217
RDKit::INT_INT_DEQ_MAP_CI
INT_INT_DEQ_MAP::const_iterator INT_INT_DEQ_MAP_CI
Definition: types.h:238
RDKit::common_properties::MolFileComments
const std::string MolFileComments
RDKit::common_properties::_2DConf
const std::string _2DConf
RDKit::common_properties::extraRings
const std::string extraRings
Dict.h
Defines the Dict class.
RDKit::common_properties::_Unfinished_SLN_
const std::string _Unfinished_SLN_
RDKit::common_properties::_supplementalSmilesLabel
const std::string _supplementalSmilesLabel
RDKit::common_properties::_crippenMRContribs
const std::string _crippenMRContribs
RDKit::common_properties::atomLabel
const std::string atomLabel
RDKit::common_properties::maxAttachIdx
const std::string maxAttachIdx
RDKit::INT_SET_CI
INT_SET::const_iterator INT_SET_CI
Definition: types.h:242
RDKit::common_properties::_smilesAtomOutputOrder
const std::string _smilesAtomOutputOrder
RDKit::larger_of
functor for returning the larger of two values
Definition: types.h:265
RDKit::common_properties::_fragSMARTS
const std::string _fragSMARTS
RDKit::INT_MAP_INT_I
INT_MAP_INT::iterator INT_MAP_INT_I
Definition: types.h:230
RDKit::common_properties::_CIPRank
const std::string _CIPRank
RDKit::common_properties::dummyLabel
const std::string dummyLabel
RDKit::common_properties::_labuteAtomContribs
const std::string _labuteAtomContribs
RDKit::INT_VECT_CRI
INT_VECT::const_reverse_iterator INT_VECT_CRI
Definition: types.h:195
RDKit::VECT_INT_VECT
std::vector< INT_VECT > VECT_INT_VECT
Definition: types.h:205
RDKit::common_properties::_tpsa
const std::string _tpsa
RDKit::LONGINT
long long int LONGINT
Definition: types.h:170
BoostEndInclude.h
RDKit::common_properties::_TraversalBondIndexOrder
const std::string _TraversalBondIndexOrder
RDKit::charptr_functor
functor for comparing two strings
Definition: types.h:270
RDKit::common_properties::_queryRootAtom
const std::string _queryRootAtom
RDKit::STR_UINT_MAP
std::map< std::string, UINT > STR_UINT_MAP
Definition: types.h:223
RDKit::common_properties::BalanbanJ
const std::string BalanbanJ
RDKit::common_properties::_starred
const std::string _starred
RDKit::INT_VECT
std::vector< int > INT_VECT
Definition: types.h:191
RDKit::common_properties::_MMFFSanitized
const std::string _MMFFSanitized
RDKit::INT_SET
std::set< int > INT_SET
Definition: types.h:240
RDKit::INT_VECT_RI
INT_VECT::reverse_iterator INT_VECT_RI
Definition: types.h:194
RDKit::STR_VECT_CI
std::vector< std::string >::const_iterator STR_VECT_CI
Definition: types.h:212
RDKit::common_properties::_QueryIsotope
const std::string _QueryIsotope
RDKit::charptr_functor::operator()
bool operator()(const char *s1, const char *s2) const
Definition: types.h:271
RDKit::common_properties::molRxnRole
const std::string molRxnRole
RDKit::common_properties::_CIPCode
const std::string _CIPCode
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::UINT
unsigned int UINT
Definition: types.h:187
RDKit::common_properties::molRxnComponent
const std::string molRxnComponent
RDKit::INT_VECT_I
INT_VECT::iterator INT_VECT_I
Definition: types.h:192
RDKit::LIST_INT_VECT_I
LIST_INT_VECT::iterator LIST_INT_VECT_I
Definition: types.h:202
RDKit::common_properties::molInversionFlag
const std::string molInversionFlag
RDKit::INT_VECT_CI
INT_VECT::const_iterator INT_VECT_CI
Definition: types.h:193
RDKit::common_properties::smilesSymbol
const std::string smilesSymbol
RDKit::VECT_INT_VECT_CI
VECT_INT_VECT::const_iterator VECT_INT_VECT_CI
Definition: types.h:207
RDKit::common_properties::_QueryHCount
const std::string _QueryHCount
RDKit::common_properties::_NeedsQueryScan
const std::string _NeedsQueryScan
RDKit::DOUBLE_INT_MAP
std::map< double, int, ltDouble > DOUBLE_INT_MAP
std::map from double to integer.
Definition: types.h:261
RDKit::common_properties::internalRgroupSmiles
const std::string internalRgroupSmiles
RDKit::common_properties::numArom
const std::string numArom
RDKit::common_properties::_ringStereoAtoms
const std::string _ringStereoAtoms
RDKit::INT_DEQUE_I
INT_DEQUE::iterator INT_DEQUE_I
Definition: types.h:234
RDKit::common_properties::_rgroupBonds
const std::string _rgroupBonds
RDKit::INT_MAP_INT
std::map< int, int > INT_MAP_INT
Definition: types.h:229
RDKit::common_properties::_BondsPotentialStereo
const std::string _BondsPotentialStereo
RDKit::common_properties::ringMembership
const std::string ringMembership
RDKit::common_properties::_MolFileChiralFlag
const std::string _MolFileChiralFlag
RDKit::LIST_INT_VECT
std::list< INT_VECT > LIST_INT_VECT
Definition: types.h:201
RDKit::common_properties::_AtomID
const std::string _AtomID
RDKit::INT_LIST_CI
INT_LIST::const_iterator INT_LIST_CI
Definition: types.h:199
RDKit::common_properties::_QueryFormalCharge
const std::string _QueryFormalCharge
RDKit::Intersect
void Intersect(const INT_VECT &r1, const INT_VECT &r2, INT_VECT &res)
calculate the intersection of two INT_VECTs and put the results in a third vector ...
RDKit::common_properties::_crippenMR
const std::string _crippenMR
RDKit::common_properties::_MolFileRLabel
const std::string _MolFileRLabel
RDKit::common_properties::molFileValue
const std::string molFileValue
RDKit::common_properties::Discrims
const std::string Discrims
RDKit::INT_INT_DEQ_MAP
std::map< int, INT_DEQUE > INT_INT_DEQ_MAP
Definition: types.h:237
RDKit::INT_INT_VECT_MAP
std::map< int, INT_VECT > INT_INT_VECT_MAP
Definition: types.h:226
RDKit::common_properties::_hasMassQuery
const std::string _hasMassQuery
RDKit::UINT_VECT
std::vector< UINT > UINT_VECT
Definition: types.h:210
RDKit::SMALL_DOUBLE
const double SMALL_DOUBLE
RDKit::common_properties::DistanceMatrix_Paths
const std::string DistanceMatrix_Paths
RDKit::INT_INT_VECT_MAP_CI
INT_INT_VECT_MAP::const_iterator INT_INT_VECT_MAP_CI
Definition: types.h:227
RDKit::INT_DEQUE
std::deque< int > INT_DEQUE
Definition: types.h:233
RDKit::common_properties::_crippenLogPContribs
const std::string _crippenLogPContribs
RDKit::EPS_DOUBLE
const double EPS_DOUBLE
RDKit::common_properties::_TraversalRingClosureBond
const std::string _TraversalRingClosureBond
RDKit::common_properties::_ChiralityPossible
const std::string _ChiralityPossible
RDKit::STR_VECT_I
std::vector< std::string >::iterator STR_VECT_I
Definition: types.h:213
RDKit::detail::computedPropName
const std::string computedPropName
RDKit::common_properties::_TraversalStartPoint
const std::string _TraversalStartPoint
RDKit::common_properties::_ringStereochemCand
const std::string _ringStereochemCand
RDKit::MAX_LONGINT
const double MAX_LONGINT
RDKit::common_properties::_TriposAtomType
const std::string _TriposAtomType
RDKit::LIST_INT_VECT_CI
LIST_INT_VECT::const_iterator LIST_INT_VECT_CI
Definition: types.h:203
RDKit::common_properties::_connectivityHKDeltas
const std::string _connectivityHKDeltas
RDKit::common_properties::_CrippenMR
const std::string _CrippenMR
RDKit::common_properties::_tpsaAtomContribs
const std::string _tpsaAtomContribs
RDKit::nextCombination
int nextCombination(INT_VECT &comb, int tot)
given a current combination of numbers change it to the next possible
RDKit::common_properties::_CrippenLogP
const std::string _CrippenLogP
RDKit::common_properties::_brokenChirality
const std::string _brokenChirality
RDKit::STR_VECT
std::vector< std::string > STR_VECT
Definition: Dict.h:28
RDKit::common_properties::molFileAlias
const std::string molFileAlias
RDKit::common_properties::_SmilesStart
const std::string _SmilesStart
RDKit::common_properties::_doIsoSmiles
const std::string _doIsoSmiles