Candidate_v1.7.0
        stable
      
      
        
          | Last change
 on this file since 91793c was             f5ea10, checked in by Frederik Heber <frederik.heber@…>, 7 years ago | 
        
          | 
Added Graph6Reader, extended BoostGraphCreator, added ChemicalSpaceEvaluatorAction.
 added visible generateAllInducedSubgraphs to Extractors.
TESTS: due to new option "graph6" containing a digit we needed to modify
moltest_check.py to also scan for digits and not just letters.
DOCU: Added evaluate-chemical-space to userguide.
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Property                 mode
 set to                 100644 | 
        
          | File size:
            1.1 KB | 
      
      
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| [5ab796] | 1 | import pyMoleCuilder as mol | 
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|  | 2 | import re, os, sys | 
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|  | 3 |  | 
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|  | 4 | cmds =  filter(lambda s: (s[0] != '_') and (s[0:11] != "PythonType_"), dir(mol)) | 
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|  | 5 |  | 
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|  | 6 | # read options.dat | 
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|  | 7 |  | 
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|  | 8 | Defaults = {} | 
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|  | 9 |  | 
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|  | 10 | with open('options.dat') as f: | 
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|  | 11 | for line in f: | 
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|  | 12 | if len(line) > 0 and line[0] != '#': | 
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| [61c364] | 13 | try: | 
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|  | 14 | key, value = line.split('\t', 1) | 
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|  | 15 | except ValueError: | 
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|  | 16 | print "line needs two values, tab-separated: "+line | 
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|  | 17 | sys.exit(1) | 
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| [5ab796] | 18 | value = value[1:-2] # remove quotes | 
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|  | 19 |  | 
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|  | 20 | Defaults[key] = value | 
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|  | 21 |  | 
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|  | 22 | Allparams = [] | 
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|  | 23 |  | 
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|  | 24 | def CheckParameters(docstring): | 
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|  | 25 | result = 0 | 
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| [f5ea10] | 26 | params = re.findall(r'\(str\)([-_a-zA-Z0-9]*)', docstring) | 
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| [5ab796] | 27 |  | 
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|  | 28 | for param in params: | 
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|  | 29 | if not param in Allparams: | 
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|  | 30 | Allparams.append(param) | 
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|  | 31 |  | 
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|  | 32 | if not param in Defaults: | 
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|  | 33 | print >> sys.stderr, param # write missing default value to stderr | 
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|  | 34 | result = 1 | 
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|  | 35 |  | 
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|  | 36 | return result | 
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|  | 37 |  | 
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|  | 38 | result = 0 | 
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|  | 39 |  | 
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|  | 40 | for cmd in cmds: | 
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|  | 41 | print "Checking on %s" % cmd | 
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|  | 42 | doc = eval('mol.%s.__doc__' % cmd) | 
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|  | 43 | if CheckParameters(doc) == 1: | 
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|  | 44 | result = 1 | 
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|  | 45 |  | 
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|  | 46 | sys.exit(result) | 
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