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from rdkit import Chem
from rdkit import RDConfig
import time,cPickle,sys,gzip
from rdkit.RDLogger import logger
logger = logger()
logger.info('reading smarts')
qs = []
smas = []
for line in file(RDConfig.RDDataDir+'/SmartsLib/RLewis_smarts.txt','r').readlines():
if line[0] == '#':
continue
line = line.split(' ')
p = Chem.MolFromSmarts(line[0])
if not p:
print >>sys.stderr,line[0]
continue
smas.append(line[0])
qs.append(p)
logger.info('reading target counts')
refFps = cPickle.loads(gzip.open('fps.1000.counts.pkl.gz','rb').read())
fps = []
logger.info('reading mols:')
ms = cPickle.loads(gzip.open('mols.1000.pkl.gz','rb').read())
t1 = time.time()
nFail=0
for i,m in enumerate(ms):
fp = [0]*len(qs)
for j,q in enumerate(qs):
o=m.GetSubstructMatches(q)
if len(o)!=refFps[i][j]:
print ' >',i,j,o,refFps[i][j],Chem.MolToSmiles(m),smas[j]
nFail += 1
if nFail==10:
raise ValueError
fp[j]=len(o)
fps.append(fp)
if not i%50:
logger.info('Done %d'%i)
t2 = time.time()
print '%.2f'%(t2-t1)
#cPickle.dump(fps,file('fps.1000.counts.pkl','wb+'))
nFail=0
for i,fp in enumerate(fps):
if fp!=refFps[i]:
nFail+=1
print '%d mismatches'%nFail
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