| 1 |
/********************************************************************** |
| 2 |
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
| 3 |
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
| 4 |
Some portions Copyright (C) 2004 by Chris Morley |
| 5 |
|
| 6 |
This program is free software; you can redistribute it and/or modify |
| 7 |
it under the terms of the GNU General Public License as published by |
| 8 |
the Free Software Foundation version 2 of the License. |
| 9 |
|
| 10 |
This program is distributed in the hope that it will be useful, |
| 11 |
but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 12 |
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 13 |
GNU General Public License for more details. |
| 14 |
***********************************************************************/ |
| 15 |
//Contains SMIFormat and FIXFormat classes |
| 16 |
|
| 17 |
#ifndef OB_SMILESFORMAT_HPP |
| 18 |
#define OB_SMILESFORMAT_HPP |
| 19 |
|
| 20 |
#include "mol.hpp" |
| 21 |
#include "obconversion.hpp" |
| 22 |
#include "obmolecformat.hpp" |
| 23 |
|
| 24 |
using namespace std; |
| 25 |
|
| 26 |
namespace OpenBabel |
| 27 |
{ |
| 28 |
class SMIFormat : public OBMoleculeFormat |
| 29 |
{ |
| 30 |
public: |
| 31 |
//Register this format type ID |
| 32 |
SMIFormat() |
| 33 |
{ |
| 34 |
OBConversion::RegisterFormat("smi",this, "chemical/x-daylight-smiles"); |
| 35 |
OBConversion::RegisterOptionParam("n", this); |
| 36 |
OBConversion::RegisterOptionParam("t", this); |
| 37 |
} |
| 38 |
|
| 39 |
virtual const char* GetMIMEType() |
| 40 |
{ return "chemical/x-daylight-smiles"; }; |
| 41 |
|
| 42 |
//////////////////////////////////////////////////// |
| 43 |
/// The "API" interface functions |
| 44 |
virtual bool ReadMolecule(OBBase* pOb, OBConversion* pConv); |
| 45 |
virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv); |
| 46 |
|
| 47 |
/////////////////////////////////////////////////////// |
| 48 |
|
| 49 |
virtual const char* Description() |
| 50 |
{ |
| 51 |
return |
| 52 |
"SMILES format\n \ |
| 53 |
A linear text format which can describe the connectivity\n \ |
| 54 |
and chirality of a molecule\n \ |
| 55 |
Write Options e.g. -xt\n \ |
| 56 |
-n no molecule name\n \ |
| 57 |
-t molecule name only\n \ |
| 58 |
-r radicals lower case eg ethyl is Cc\n\n"; |
| 59 |
}; |
| 60 |
|
| 61 |
virtual const char* SpecificationURL() |
| 62 |
{return "http://www.daylight.com/dayhtml/smiles/";}; //optional |
| 63 |
|
| 64 |
virtual int SkipObjects(int n, OBConversion* pConv) |
| 65 |
{ |
| 66 |
if(n==0) return 1; //already points after current line |
| 67 |
string temp; |
| 68 |
istream& ifs = *pConv->GetInStream(); |
| 69 |
int i; |
| 70 |
for(i=0;i<n && ifs.good();i++) |
| 71 |
getline(ifs, temp); |
| 72 |
return ifs.good() ? 1 : -1; |
| 73 |
}; |
| 74 |
}; |
| 75 |
|
| 76 |
} |
| 77 |
|
| 78 |
#endif |
| 79 |
|
