from __future__ import print_function
import time,gzip,random,os,sys
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Recap
from rdkit.RDLogger import logger
logger = logger()

tests=[1]*1001
if len(sys.argv)>1:
    tests=[0]*1001
    tests[1]=1
    for x in sys.argv[1:]:
        x = int(x)
        tests[x] = 1
ts = []

sdData = gzip.open('../Data/mols.1000.sdf.gz','rb').read()
logger.info('mols from sdf')
suppl = Chem.SDMolSupplier()
suppl.SetData(sdData)
mols = []
nMols=0
nBad=0
t1=time.time()
for m in suppl:
    if m:
        nMols+=1
        mols.append(m)
    else:
        nBad += 1
t2=time.time()
logger.info('Results1: %.2f seconds, %d passed, %d failed'%(t2-t1,nMols,nBad))
ts.append(t2-t1)

if tests[2]:
    lines = gzip.open('../Data/mols.1000.txt.gz','rb').readlines()
    logger.info('mols from smiles')
    nMols=0
    nBad=0
    t1=time.time()
    for line in lines:
        line = line.strip().split(' ')
        m = Chem.MolFromSmiles(line[1])
        if m:
            nMols+=1
        else:
            nBad += 1
    t2=time.time()
    logger.info('Results2: %.2f seconds, %d passed, %d failed'%(t2-t1,nMols,nBad))
    ts.append(t2-t1)

if tests[3] or tests[4] or tests[5]:
    pattData = gzip.open('../Data/queries.txt.gz','rb').readlines()
    pattData = [x.strip().replace('[H]','').replace('()','') for x in pattData]
    logger.info('patterns from smiles')
    patts = []
    t1=time.time()
    for line in pattData:
        m = Chem.MolFromSmarts(line)
        if m:
            nMols+=1
            patts.append(m)
        else:
            nBad += 1
    t2=time.time()
    logger.info('Results3: %.2f seconds, %d passed, %d failed'%(t2-t1,nMols,nBad))
    ts.append(t2-t1)
    random.seed(23)
    random.shuffle(patts)
    patts = patts[:100]

if tests[4]:
    logger.info('Matching1: HasSubstructMatch')
    t1=time.time()
    for mol in mols:
        for patt in patts:
            mol.HasSubstructMatch(patt)
    t2 = time.time()
    logger.info('Results4: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[5]:
    logger.info('Matching2: GetSubstructMatches')
    t1=time.time()
    for mol in mols:
        for patt in patts:
            mol.GetSubstructMatches(patt)
    t2 = time.time()
    logger.info('Results5: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[6] or tests[7] or tests[8]:
    logger.info('reading SMARTS')
    patts=[]
    t1=time.time()
    for line in file('../Data/RLewis_smarts.txt'):
        line = line.strip()
        if line=='' or line[0]=='#':
            continue
        splitL = line.split(' ')
        sma=splitL[0]
        m = Chem.MolFromSmarts(sma)
        if m:
            patts.append(m)
    t2=time.time()
    logger.info('Results6: %.2f seconds for %d patterns'%(t2-t1,len(patts)))
    ts.append(t2-t1)

if tests[7]:
    logger.info('Matching3: HasSubstructMatch')
    t1=time.time()
    for mol in mols:
        for patt in patts:
            mol.HasSubstructMatch(patt)
    t2 = time.time()
    logger.info('Results7: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[8]:
    logger.info('Matching4: GetSubstructMatches')
    t1=time.time()
    for mol in mols:
        for patt in patts:
            mol.GetSubstructMatches(patt)
    t2 = time.time()
    logger.info('Results8: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[9]:
    logger.info('Writing: Canonical SMILES')
    t1=time.time()
    for mol in mols:
        smi = Chem.MolToSmiles(mol)
    t2 = time.time()
    logger.info('Results9: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[10]:
    logger.info('Writing: Mol blocks')
    t1=time.time()
    for mol in mols:
        mb = Chem.MolToMolBlock(mol)
    t2 = time.time()
    logger.info('Results10: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[11]:
    logger.info('RECAP decomposition')
    t1=time.time()
    for mol in mols:
        d = Recap.RecapDecompose(mol)
    t2 = time.time()
    logger.info('Results11: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[12]:
    logger.info('Generate 2D coords')
    t1=time.time()
    for mol in mols:
        AllChem.Compute2DCoords(mol)
    t2 = time.time()
    logger.info('Results12: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[13]:
    logger.info('Generate 3D coords')
    t1=time.time()
    nBad=0
    for mol in mols:
        cid=AllChem.EmbedMolecule(mol,randomSeed=0xF00D)
        if cid<0: nBad+=1
    t2 = time.time()
    logger.info('Results13: %.2f seconds %d failures'%(t2-t1,nBad))
    ts.append(t2-t1)

if tests[14]:
    logger.info('UFF optimizing those:')
    t1=time.time()
    for mol in mols:
        if not mol.GetNumConformers(): continue
        mol = Chem.Mol(mol)
        needMore=1
        while needMore:
            needMore=AllChem.UFFOptimizeMolecule(mol,maxIters=200)
    t2 = time.time()
    logger.info('Results14: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[15]:
    logger.info('Find unique subgraphs')
    t1=time.time()
    for mol in mols:
        Chem.FindUniqueSubgraphsOfLengthN(mol,6)
    t2 = time.time()
    logger.info('Results15: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[16]:
    logger.info('Generate topological fingerprints')
    t1=time.time()
    for mol in mols:
        Chem.RDKFingerprint(mol)
    t2 = time.time()
    logger.info('Results16: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)

if tests[17]:
    logger.info('MMFF optimizing the molecules:')
    t1=time.time()
    for i,mol in enumerate(mols):
        mol = Chem.Mol(mol)
        if not mol.GetNumConformers(): continue
        if not AllChem.MMFFHasAllMoleculeParams(mol): continue
        needMore=1
        while needMore:
            try:
                needMore=AllChem.MMFFOptimizeMolecule(mol,maxIters=200)
            except ValueError:
                logger.warning('Problems with MMFF and mol %d'%i)
                break
    t2 = time.time()
    logger.info('Results17: %.2f seconds'%(t2-t1))
    ts.append(t2-t1)


    

print('times: ',' || '.join(['%.1f'%x for x in ts]))
