-
Notifications
You must be signed in to change notification settings - Fork 99
/
indigo_inchi.py
80 lines (67 loc) · 3.15 KB
/
indigo_inchi.py
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
#
# Copyright (C) 2010-2013 GGA Software Services LLC
#
# This file is part of Indigo toolkit.
#
# This file may be distributed and/or modified under the terms of the
# GNU General Public License version 3 as published by the Free Software
# Foundation and appearing in the file LICENSE.GPL included in the
# packaging of this file.
#
# This file is provided AS IS with NO WARRANTY OF ANY KIND, INCLUDING THE
# WARRANTY OF DESIGN, MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE.
from indigo import *
class IndigoInchi(object):
def __init__(self, indigo):
self.indigo = indigo
if os.name == 'posix' and not platform.mac_ver()[0]:
self._lib = CDLL(indigo.dllpath + "/libindigo-inchi.so")
elif os.name == 'nt':
self._lib = CDLL(indigo.dllpath + "\indigo-inchi.dll")
elif platform.mac_ver()[0]:
self._lib = CDLL(indigo.dllpath + "/libindigo-inchi.dylib")
else:
raise IndigoException("unsupported OS: " + os.name)
self._lib.indigoInchiVersion.restype = c_char_p
self._lib.indigoInchiVersion.argtypes = []
self._lib.indigoInchiResetOptions.restype = c_int
self._lib.indigoInchiResetOptions.argtypes = []
self._lib.indigoInchiLoadMolecule.restype = c_int
self._lib.indigoInchiLoadMolecule.argtypes = [c_char_p]
self._lib.indigoInchiGetInchi.restype = c_char_p
self._lib.indigoInchiGetInchi.argtypes = [c_int]
self._lib.indigoInchiGetInchiKey.restype = c_char_p
self._lib.indigoInchiGetInchiKey.argtypes = [c_char_p]
self._lib.indigoInchiGetWarning.restype = c_char_p
self._lib.indigoInchiGetWarning.argtypes = []
self._lib.indigoInchiGetLog.restype = c_char_p
self._lib.indigoInchiGetLog.argtypes = []
self._lib.indigoInchiGetAuxInfo.restype = c_char_p
self._lib.indigoInchiGetAuxInfo.argtypes = []
def resetOptions(self):
self.indigo._setSessionId()
self.indigo._checkResult(self._lib.indigoInchiResetOptions())
def loadMolecule(self, inchi):
self.indigo._setSessionId()
res = self.indigo._checkResult(self._lib.indigoInchiLoadMolecule(inchi.encode('ascii')))
if res == 0:
return None
return self.indigo.IndigoObject(self.indigo, res)
def version(self):
self.indigo._setSessionId()
return self.indigo._checkResultString(self._lib.indigoInchiVersion())
def getInchi(self, molecule):
self.indigo._setSessionId()
return self.indigo._checkResultString(self._lib.indigoInchiGetInchi(molecule.id))
def getInchiKey(self, inchi):
self.indigo._setSessionId()
return self.indigo._checkResultString(self._lib.indigoInchiGetInchiKey(inchi.encode('ascii')))
def getWarning(self):
self.indigo._setSessionId()
return self.indigo._checkResultString(self._lib.indigoInchiGetWarning())
def getLog(self):
self.indigo._setSessionId()
return self.indigo._checkResultString(self._lib.indigoInchiGetLog())
def getAuxInfo(self):
self.indigo._setSessionId()
return self.indigo._checkResultString(self._lib.indigoInchiGetAuxInfo())