mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
90 lines
2.4 KiB
C++
90 lines
2.4 KiB
C++
// $Id$
|
|
//
|
|
// Copyright (C) 2001-2006 Randal Henne, 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 <iostream>
|
|
#include <RDGeneral/RDLog.h>
|
|
//#include <boost/log/functions.hpp>
|
|
|
|
#include "SmilesParse.h"
|
|
#include "SmilesWrite.h"
|
|
|
|
using namespace RDKit;
|
|
using namespace std;
|
|
typedef ROMol Mol;
|
|
int main(int argc, char *argv[]) {
|
|
RDLog::InitLogs();
|
|
boost::logging::enable_logs("rdApp.debug");
|
|
|
|
int i = 0;
|
|
Mol *mol;
|
|
|
|
if (argc < 2) {
|
|
string smis[] = {"C", "CC", "C-C", "C=C", "[CH2+]C[CH+2]", "C1CC=1",
|
|
"C=1CC1", "CCC", "C=C-O", "C1CC1", "C1NC1", "C1=CC1",
|
|
"C1CCC1", "CC(C)CC", "CC(=O)O", "C1C(=O)C1", "C1C(N)C1",
|
|
"CC(O)C",
|
|
//"(OC)CCC",
|
|
"CC=(CO)C",
|
|
//"(OC)=CCC",
|
|
"OC=CCC", "CC([O-])O", "C1CC2C1CC2", "Cl/C=C/Cl",
|
|
"Cl/C=C\\Cl", "CCC=", "Cl/C=C/Cl", "Cl/C=C\\Cl", "EOS"};
|
|
while (smis[i] != "EOS") {
|
|
std::cout << "Doing: " << smis[i] << std::endl;
|
|
|
|
mol = SmilesToMol(smis[i]);
|
|
if (mol) {
|
|
std::cout << "\t" << mol->getNumAtoms() << " atoms" << std::endl;
|
|
// mol->debugMol(cout);
|
|
// std::cout << std::endl;
|
|
|
|
std::cout << "\tSMILES: ";
|
|
std::cout << MolToSmiles(*mol) << std::endl;
|
|
|
|
delete mol;
|
|
}
|
|
i++;
|
|
}
|
|
} else {
|
|
string smi;
|
|
std::cout << "Doing: " << smi << std::endl;
|
|
bool debugParse = false, doSmarts = false;
|
|
int startP = 1;
|
|
while (startP < argc) {
|
|
string arg(argv[startP]);
|
|
if (arg == "-d") {
|
|
debugParse = true;
|
|
startP++;
|
|
} else if (arg == "-sma") {
|
|
doSmarts = true;
|
|
startP++;
|
|
} else {
|
|
break;
|
|
}
|
|
}
|
|
while (startP < argc) {
|
|
smi = argv[startP++];
|
|
if (doSmarts) {
|
|
std::cout << "In SMARTS: " << smi << std::endl;
|
|
mol = SmartsToMol(smi, debugParse);
|
|
} else {
|
|
std::cout << "In SMILES: " << smi << std::endl;
|
|
mol = SmilesToMol(smi, debugParse);
|
|
std::cout << "Out SMILES: " << std::endl;
|
|
smi = MolToSmiles(*mol, true);
|
|
std::cout << " " << smi << std::endl;
|
|
}
|
|
}
|
|
}
|
|
|
|
return 1;
|
|
}
|