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
|
// $Id$
//
// Copyright (C) 2006 Greg Landrum
//
#include <RDGeneral/test.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <RDGeneral/RDLog.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include "MolCatalog.h"
#include "MolCatalogEntry.h"
#include "MolCatalogParams.h"
#include <stdlib.h>
#include <iostream>
#include <fstream>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <RDGeneral/types.h>
#include <RDGeneral/FileParseException.h>
#include <DataStructs/BitVects.h>
using namespace RDKit;
void test1() {
BOOST_LOG(rdInfoLog) << ">>------------- Test 1" << std::endl;
// MolCatalogParams are currently unused, so testing is easy:
auto *mparams = new MolCatalogParams();
std::string pkl = mparams->Serialize();
TEST_ASSERT(pkl == "");
auto *mcat = new MolCatalog(mparams);
TEST_ASSERT(mcat->getNumEntries() == 0);
TEST_ASSERT(mcat->getFPLength() == 0);
MolCatalogEntry *entry;
std::string smi;
RWMol *mol;
mol = SmilesToMol("c1ccc(O)cc1C(=O)O");
entry = new MolCatalogEntry(mol);
TEST_ASSERT(entry->getMol() == mol);
entry->setDescription("top");
TEST_ASSERT(entry->getDescription() == "top");
entry->setOrder(0);
TEST_ASSERT(entry->getOrder() == 0);
mcat->addEntry(entry);
TEST_ASSERT(mcat->getNumEntries() == 1);
TEST_ASSERT(mcat->getFPLength() == 1);
TEST_ASSERT(mcat->getEntryWithBitId(0) == entry);
mol = SmilesToMol("O");
entry = new MolCatalogEntry(mol);
entry->setDescription("child1");
entry->setOrder(1);
mcat->addEntry(entry);
mol = SmilesToMol("C(=O)O");
entry = new MolCatalogEntry(mol);
entry->setDescription("child2");
entry->setOrder(1);
mcat->addEntry(entry);
TEST_ASSERT(mcat->getNumEntries() == 3);
TEST_ASSERT(mcat->getFPLength() == 3);
TEST_ASSERT(mcat->getEntryWithBitId(0)->getMol()->getNumAtoms() == 10);
TEST_ASSERT(mcat->getEntryWithBitId(1)->getMol()->getNumAtoms() == 1);
TEST_ASSERT(mcat->getEntryWithBitId(2)->getMol()->getNumAtoms() == 3);
TEST_ASSERT(mcat->getDownEntryList(0).size() == 0);
TEST_ASSERT(mcat->getDownEntryList(1).size() == 0);
TEST_ASSERT(mcat->getDownEntryList(2).size() == 0);
TEST_ASSERT(mcat->getEntriesOfOrder(0).size() == 1);
TEST_ASSERT(mcat->getEntriesOfOrder(1).size() == 2);
TEST_ASSERT(mcat->getEntriesOfOrder(2).size() == 0);
mcat->addEdge(0, 1);
mcat->addEdge(0, 2);
TEST_ASSERT(mcat->getDownEntryList(0).size() == 2);
TEST_ASSERT(mcat->getDownEntryList(1).size() == 0);
TEST_ASSERT(mcat->getDownEntryList(2).size() == 0);
TEST_ASSERT(mcat->getEntriesOfOrder(0).size() == 1);
TEST_ASSERT(mcat->getEntriesOfOrder(1).size() == 2);
TEST_ASSERT(mcat->getEntriesOfOrder(2).size() == 0);
pkl = mcat->Serialize();
delete mcat;
mcat = new MolCatalog(pkl);
TEST_ASSERT(mcat->getNumEntries() == 3);
TEST_ASSERT(mcat->getFPLength() == 3);
TEST_ASSERT(mcat->getDownEntryList(0).size() == 2);
TEST_ASSERT(mcat->getDownEntryList(1).size() == 0);
TEST_ASSERT(mcat->getDownEntryList(2).size() == 0);
TEST_ASSERT(mcat->getEntriesOfOrder(0).size() == 1);
TEST_ASSERT(mcat->getEntriesOfOrder(1).size() == 2);
TEST_ASSERT(mcat->getEntriesOfOrder(2).size() == 0);
TEST_ASSERT(mcat->getEntryWithBitId(0)->getMol()->getNumAtoms() == 10);
TEST_ASSERT(mcat->getEntryWithBitId(1)->getMol()->getNumAtoms() == 1);
TEST_ASSERT(mcat->getEntryWithBitId(2)->getMol()->getNumAtoms() == 3);
BOOST_LOG(rdInfoLog) << "<<-------------- Done" << std::endl;
}
int main() {
RDLog::InitLogs();
test1();
return 0;
}
|
