1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
|
// $Id: test2.cpp 1633 2011-01-14 06:24:03Z glandrum $
//
// Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/Subgraphs/SubgraphUtils.h>
#include <boost/foreach.hpp>
#include <iostream>
using namespace std;
using namespace RDKit;
void test1()
{
std::cout << "-----------------------\n Test1: pathToSubmol" << std::endl;
{
std::string smiles="CC1CC1";
RWMol *mol=SmilesToMol(smiles);
TEST_ASSERT(mol);
PATH_LIST sgs;
sgs = findAllSubgraphsOfLengthN(*mol,3,false,0);
TEST_ASSERT(sgs.size()==3);
BOOST_FOREACH(PATH_TYPE tmp,sgs){
TEST_ASSERT(tmp[0]==0);
TEST_ASSERT(tmp.size()==3);
ROMol *frag=Subgraphs::pathToSubmol(*mol,tmp,false);
smiles = MolToSmiles(*frag,true,false,0,false);
if(tmp[1]==1){
if(tmp[2]==2){
TEST_ASSERT(smiles=="CCCC");
} else if(tmp[2]==3) {
TEST_ASSERT(smiles=="CC(C)C");
} else {
TEST_ASSERT(0);
}
} else if(tmp[1]==3){
if(tmp[2]==2){
TEST_ASSERT(smiles=="CCCC");
} else if(tmp[2]==1) {
TEST_ASSERT(smiles=="CC(C)C");
} else {
TEST_ASSERT(0);
}
} else {
TEST_ASSERT(0);
}
delete frag;
}
delete mol;
}
std::cout << "Finished" << std::endl;
}
void test2()
{
std::cout << "-----------------------\n Test2: Atom Environments" << std::endl;
{
std::string smiles="CC1CC1";
RWMol *mol=SmilesToMol(smiles);
TEST_ASSERT(mol);
PATH_TYPE pth=findAtomEnvironmentOfRadiusN(*mol,1,0);
TEST_ASSERT(pth.size()==1);
TEST_ASSERT(pth[0]==0);
pth=findAtomEnvironmentOfRadiusN(*mol,2,0);
TEST_ASSERT(pth.size()==3);
TEST_ASSERT(pth[0]==0);
pth=findAtomEnvironmentOfRadiusN(*mol,3,0);
TEST_ASSERT(pth.size()==4);
TEST_ASSERT(pth[0]==0);
pth=findAtomEnvironmentOfRadiusN(*mol,4,0);
TEST_ASSERT(pth.size()==0);
pth=findAtomEnvironmentOfRadiusN(*mol,1,1);
TEST_ASSERT(pth.size()==3);
pth=findAtomEnvironmentOfRadiusN(*mol,2,1);
TEST_ASSERT(pth.size()==4);
pth=findAtomEnvironmentOfRadiusN(*mol,3,1);
TEST_ASSERT(pth.size()==0);
delete mol;
}
{
std::string smiles="CC1CC1";
RWMol *mol=SmilesToMol(smiles);
TEST_ASSERT(mol);
ROMol *mH=MolOps::addHs(*mol);
PATH_TYPE pth=findAtomEnvironmentOfRadiusN(*mH,1,0);
TEST_ASSERT(pth.size()==1);
TEST_ASSERT(pth[0]==0);
pth=findAtomEnvironmentOfRadiusN(*mH,1,0,true);
TEST_ASSERT(pth.size()==4);
delete mol;
delete mH;
}
{
std::string smiles="O=C(O)CCCC=CC(C1C(O)CC(O)C1(C=CC(O)CCCCC))";
RWMol *mol=SmilesToMol(smiles);
TEST_ASSERT(mol);
PATH_TYPE pth=findAtomEnvironmentOfRadiusN(*mol,2,9);
TEST_ASSERT(pth.size()==8);
ROMol *frag=Subgraphs::pathToSubmol(*mol,pth,false);
smiles = MolToSmiles(*frag,true,false,0,false);
TEST_ASSERT(smiles=="C(C(O)C)(CC)C(C)C");
delete frag;
delete mol;
}
std::cout << "Finished" << std::endl;
}
// -------------------------------------------------------------------
int main()
{
test1();
test2();
return 0;
}
|
