# # Copyright (C) from 2009 to Present EPAM Systems. # # This file is part of Indigo toolkit. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. from . import * class IndigoInchi(object): def __init__(self, indigo): self.indigo = indigo if os.name == 'posix' and not platform.mac_ver()[0] and not platform.system().startswith("CYGWIN"): self._lib = CDLL(indigo.dllpath + "/libindigo-inchi.so") elif os.name == 'nt' or platform.system().startswith("CYGWIN"): 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())