#
#  Copyright (C) 2003-2021  Greg Landrum and other RDKit contributors
#         All Rights Reserved
#
""" This is a rough coverage test of the python wrapper

it's intended to be shallow, but broad

"""

import doctest
import gc
import gzip
import logging
import os
import sys
import tempfile
import unittest
from io import StringIO

from rdkit import Chem


class TestCase(unittest.TestCase):

  def test_cdxml(self):
    cdxml = """<?xml version="1.0" encoding="UTF-8" ?>
        <!DOCTYPE CDXML SYSTEM "http://www.cambridgesoft.com/xml/cdxml.dtd" >
        <CDXML
         CreationProgram="ChemDraw JS 2.0.0.9"
         Name="ACS Document 1996"
         BoundingBox="94.75 178.16 154.89 211.17"
         WindowPosition="0 0"
         WindowSize="0 0"
         FractionalWidths="yes"
         InterpretChemically="yes"
         ShowAtomQuery="yes"
         ShowAtomStereo="no"
         ShowAtomEnhancedStereo="yes"
         ShowAtomNumber="no"
         ShowResidueID="no"
         ShowBondQuery="yes"
         ShowBondRxn="yes"
         ShowBondStereo="no"
         ShowTerminalCarbonLabels="no"
         ShowNonTerminalCarbonLabels="no"
         HideImplicitHydrogens="no"
         Magnification="666"
         LabelFont="24"
         LabelSize="10"
         LabelFace="96"
         CaptionFont="24"
         CaptionSize="10"
         HashSpacing="2.50"
         MarginWidth="1.60"
         LineWidth="0.60"
         BoldWidth="2"
         BondLength="14.40"
         BondSpacing="18"
         ChainAngle="120"
         LabelJustification="Auto"
         CaptionJustification="Left"
         AminoAcidTermini="HOH"
         ShowSequenceTermini="yes"
         ShowSequenceBonds="yes"
         ShowSequenceUnlinkedBranches="no"
         ResidueWrapCount="40"
         ResidueBlockCount="10"
         ResidueZigZag="yes"
         NumberResidueBlocks="no"
         PrintMargins="36 36 36 36"
         MacPrintInfo="0003000001200120000000000B6608A0FF84FF880BE309180367052703FC0002000001200120000000000B6608A0000100000064000000010001010100000001270F000100010000000000000000000000000002001901900000000000400000000000000000000100000000000000000000000000000000"
         ChemPropName=""
         ChemPropFormula="Chemical Formula: "
         ChemPropExactMass="Exact Mass: "
         ChemPropMolWt="Molecular Weight: "
         ChemPropMOverZ="m/z: "
         ChemPropAnalysis="Elemental Analysis: "
         ChemPropBoilingPt="Boiling Point: "
         ChemPropMeltingPt="Melting Point: "
         ChemPropCritTemp="Critical Temp: "
         ChemPropCritPres="Critical Pres: "
         ChemPropCritVol="Critical Vol: "
         ChemPropGibbs="Gibbs Energy: "
         ChemPropLogP="Log P: "
         ChemPropMR="MR: "
         ChemPropHenry="Henry&apos;s Law: "
         ChemPropEForm="Heat of Form: "
         ChemProptPSA="tPSA: "
         ChemPropID=""
         ChemPropFragmentLabel=""
         color="0"
         bgcolor="1"
         RxnAutonumberStart="1"
         RxnAutonumberConditions="no"
         RxnAutonumberStyle="Roman"
        ><colortable>
        <color r="1" g="1" b="1"/>
        <color r="0" g="0" b="0"/>
        <color r="1" g="0" b="0"/>
        <color r="1" g="1" b="0"/>
        <color r="0" g="1" b="0"/>
        <color r="0" g="1" b="1"/>
        <color r="0" g="0" b="1"/>
        <color r="1" g="0" b="1"/>
        </colortable><fonttable>
        <font id="24" charset="utf-8" name="Arial"/>
        </fonttable><page
         id="32"
         BoundingBox="0 0 542 354"
         Width="542"
         Height="354"
         HeaderPosition="36"
         FooterPosition="36"
         PageOverlap="0"
         PrintTrimMarks="yes"
         HeightPages="1"
         WidthPages="1"
         DrawingSpace="poster"
        ><fragment
         id="10"
         BoundingBox="94.75 178.16 154.89 211.17"
         Z="4"
        ><n
         id="7"
         p="95.05 187.47"
         Z="1"
         AS="N"
        /><n
         id="9"
         p="95.05 201.87"
         Z="3"
         AS="N"
        /><n
         id="11"
         p="106.31 210.84"
         Z="5"
         AS="N"
        /><n
         id="13"
         p="120.35 207.64"
         Z="7"
         AS="N"
        /><n
         id="15"
         p="126.59 194.67"
         Z="9"
         AS="N"
        /><n
         id="17"
         p="120.35 181.69"
         Z="11"
         AS="N"
        /><n
         id="19"
         p="106.31 178.49"
         Z="13"
         AS="N"
        /><n
         id="28"
         p="140.99 194.67"
         Z="22"
         NodeType="Nickname"
         NeedsClean="yes"
         AS="N"
        ><fragment
         id="33"
        ><n
         id="34"
         p="148.17 207.09"
         Element="8"
         NumHydrogens="0"
        /><n
         id="35"
         p="162.52 207.09"
        /><n
         id="36"
         p="176.87 207.09"
        /><n
         id="37"
         p="169.69 194.67"
        /><n
         id="38"
         p="169.69 219.52"
        /><n
         id="39"
         p="140.99 194.67"
        /><n
         id="40"
         p="148.17 182.24"
         Element="8"
         NumHydrogens="0"
        /><n
         id="41"
         p="126.64 194.67"
         NodeType="ExternalConnectionPoint"
        /><b
         id="42"
         B="39"
         E="40"
         Order="2"
        /><b
         id="43"
         B="35"
         E="38"
        /><b
         id="44"
         B="35"
         E="36"
        /><b
         id="45"
         B="35"
         E="37"
        /><b
         id="46"
         B="34"
         E="35"
        /><b
         id="47"
         B="34"
         E="39"
        /><b
         id="48"
         B="41"
         E="39"
        /></fragment><t
         p="137.66 198.28"
         BoundingBox="137.66 189.64 154.89 198.28"
         LabelJustification="Left"
         LabelAlignment="Left"
        ><s font="24" size="9.95" color="0" face="96">Boc</s></t></n><b
         id="21"
         Z="15"
         B="7"
         E="9"
         BS="N"
        /><b
         id="22"
         Z="16"
         B="9"
         E="11"
         BS="N"
        /><b
         id="23"
         Z="17"
         B="11"
         E="13"
         BS="N"
        /><b
         id="24"
         Z="18"
         B="13"
         E="15"
         BS="N"
        /><b
         id="25"
         Z="19"
         B="15"
         E="17"
         BS="N"
        /><b
         id="26"
         Z="20"
         B="17"
         E="19"
         BS="N"
        /><b
         id="27"
         Z="21"
         B="19"
         E="7"
         BS="N"
        /><b
         id="29"
         Z="23"
         B="15"
         E="28"
         BS="N"
        /></fragment></page></CDXML>"""
    mols = Chem.MolsFromCDXML(cdxml)
    self.assertEqual(len(mols), 1)
    self.assertEqual(Chem.MolToSmiles(mols[0]), "CC(C)(C)OC(=O)C1CCCCCC1")

    mols = Chem.MolsFromCDXML(cdxml, True, False)
    self.assertEqual(len(mols), 1)
    self.assertEqual(Chem.MolToSmiles(mols[0]), "CC(C)(C)OC(=O)C1CCCCCC1")

    mols = Chem.MolsFromCDXML(cdxml, False, False)
    self.assertEqual(len(mols), 1)
    self.assertEqual(Chem.MolToSmiles(mols[0]), "CC(C)(C)OC(=O)C1CCCCCC1")

    params = Chem.CDXMLParserParams()
    mols = Chem.MolsFromCDXML(cdxml, params)
    self.assertEqual(len(mols), 1)
    self.assertEqual(Chem.MolToSmiles(mols[0]), "CC(C)(C)OC(=O)C1CCCCCC1")

    params.sanitize = True
    params.removeHs = False
    mols = Chem.MolsFromCDXML(cdxml, params)
    self.assertEqual(len(mols), 1)
    self.assertEqual(Chem.MolToSmiles(mols[0]), "CC(C)(C)OC(=O)C1CCCCCC1")

    params.sanitize = False
    params.removeHs = False

    mols = Chem.MolsFromCDXML(cdxml, params)
    self.assertEqual(len(mols), 1)
    self.assertEqual(Chem.MolToSmiles(mols[0]), "CC(C)(C)OC(=O)C1CCCCCC1")
    
    
    
  def test_cdxml(self):
    try: from rdkit.Chem import rdChemDraw
    except:
      return

    rdbase = os.environ['RDBASE']
    cdxfilename = os.path.join(rdbase,
                            'Code/GraphMol/test_data/CDXML/ring-stereo1.cdx')
    mols = Chem.MolsFromCDXMLFile(cdxfilename)
    filename = os.path.join(rdbase,
                            'Code/GraphMol/test_data/CDXML/ring-stereo1.cdxml')
    mols2 = Chem.MolsFromCDXMLFile(filename)
    smi1 = [Chem.MolToSmiles(m) for m in mols]
    smi2 = [Chem.MolToSmiles(m) for m in mols2]
    self.assertEqual(smi1, smi2)

    self.assertEqual(smi1, ['C1CC[C@H]2CCCC[C@H]2C1'])
    with open(cdxfilename, 'rb') as f:
      data = f.read()
    params = Chem.CDXMLParserParams(True, True, Chem.CDXMLFormat.CDX)
    mols3 = Chem.MolsFromCDXML(data, params)
    smi3 = [Chem.MolToSmiles(m) for m in mols3]
    self.assertEqual(smi1, smi3)
    if Chem.HasChemDrawCDXSupport():
      # ensure we can round trip through CDXML, CDX
      for smi, mol in zip(smi3, mols3):
        cdxml = Chem.MolToCDXMLBlock(mol)
        cdxml2 = Chem.MolToCDXMLBlock(mol, Chem.CDXMLFormat.CDXML)
        # check default is cdxml
        self.assertEqual(cdxml, cdxml2)
        cdx = Chem.MolToCDXMLBlock(mol, Chem.CDXMLFormat.CDX)
        self.assertEqual(type(cdx), bytes)

        self.assertEqual(Chem.MolToSmiles(Chem.MolsFromCDXML(cdxml)[0]),
                         smi)
        self.assertEqual(Chem.MolToSmiles(Chem.MolsFromCDXML(cdx, params)[0]),
                         smi)
        
    

  def test_formats(self):
    try:
      from rdkit.Chem import rdChemDraw
      self.assertEqual(Chem.HasChemDrawCDXSupport(),True)
    except:
      self.assertEqual(Chem.HasChemDrawCDXSupport(),False)
      return

    rdbase = os.environ['RDBASE']
    cdxfilename = os.path.join(rdbase,
                            'Code/GraphMol/test_data/CDXML/ring-stereo1.cdx')
    mols = Chem.MolsFromCDXMLFile(cdxfilename)
    cdxmlfilename = os.path.join(rdbase,
                            'Code/GraphMol/test_data/CDXML/ring-stereo1.cdxml')

    tests = [
      # we can deduce extensions from filenames, but not from streams (yet!)
      # filename, Stream, IsCDX, CDX res, CDXML res, Auto Res
      (cdxfilename, True, True, True, False, False),
      (cdxfilename, False, True, True, False, True),
      (cdxmlfilename, True, False, False, True, True),
      (cdxmlfilename, False, False, False, True, True),
      ]

    for filename, stream, iscdx, cdxres, cdxmlres, autores in tests:
        for format, res in zip([Chem.CDXMLFormat.CDX, Chem.CDXMLFormat.CDXML, Chem.CDXMLFormat.Auto],
                               [cdxres, cdxmlres, autores]):
          if stream:
            with open(filename, 'rb') as f:
              data = f.read()
              try:
                mols = Chem.MolsFromCDXML(data, Chem.CDXMLParserParams(True, True, format))
                if res: assert mols
              except RuntimeError:
                assert res == False
          else:
            mols = Chem.MolsFromCDXMLFile(filename, Chem.CDXMLParserParams(True, True, format))
            if res: assert mols
          

        


if __name__ == '__main__':
  if "RDTESTCASE" in os.environ:
    suite = unittest.TestSuite()
    testcases = os.environ["RDTESTCASE"]
    for name in testcases.split(':'):
      suite.addTest(TestCase(name))

    runner = unittest.TextTestRunner()
    runner.run(suite)
  else:
    unittest.main()