180 lines
2.8 KiB
Python
180 lines
2.8 KiB
Python
from chempy.champ import Champ
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ch = Champ()
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# basic validation of stereochemistry handling on the simplest system
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IS = [ # implicit patterns (S)
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"[C@H](C)(N)O",
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"[C@H](N)(O)C",
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"[C@H](O)(C)N",
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"C[C@H](N)O",
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"N[C@H](O)C",
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"O[C@H](C)N",
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"[C@@H](C)(O)N",
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"[C@@H](N)(C)O",
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"[C@@H](O)(N)C",
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"C[C@@H](O)N",
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"N[C@@H](C)O",
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"O[C@@H](N)C",
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]
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IR = [ # implicit patterns (R)
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"[C@@H](C)(N)O",
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"[C@@H](N)(O)C",
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"[C@@H](O)(C)N",
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"C[C@@H](N)O",
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"N[C@@H](O)C",
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"O[C@@H](C)N",
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"[C@H](C)(O)N",
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"[C@H](N)(C)O",
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"[C@H](O)(N)C",
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"C[C@H](O)N",
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"N[C@H](C)O",
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"O[C@H](N)C",
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]
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XS = [ # explicit patterns (S)
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"H[C@](C)(N)O",
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"H[C@](N)(O)C",
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"H[C@](O)(C)N",
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"C[C@](H)(O)N",
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"N[C@](H)(C)O",
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"O[C@](H)(N)C",
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"O[C@](N)(C)H",
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"C[C@](O)(N)H",
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"N[C@](C)(O)H",
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"N[C@](O)(H)C",
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"O[C@](C)(H)N",
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"C[C@](N)(H)O",
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"H[C@@](C)(O)N",
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"H[C@@](N)(C)O",
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"H[C@@](O)(N)C",
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"C[C@@](H)(N)O",
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"N[C@@](H)(O)C",
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"O[C@@](H)(C)N",
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"O[C@@](N)(H)C",
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"C[C@@](O)(H)N",
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"N[C@@](C)(H)O",
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"N[C@@](O)(C)H",
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"O[C@@](C)(N)H",
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"C[C@@](N)(O)H",
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]
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XR = [ # explicit patterns (R)
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"H[C@@](C)(N)O",
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"H[C@@](N)(O)C",
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"H[C@@](O)(C)N",
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"C[C@@](H)(O)N",
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"N[C@@](H)(C)O",
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"O[C@@](H)(N)C",
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"O[C@@](N)(C)H",
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"C[C@@](O)(N)H",
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"N[C@@](C)(O)H",
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"N[C@@](O)(H)C",
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"O[C@@](C)(H)N",
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"C[C@@](N)(H)O",
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"H[C@](C)(O)N",
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"H[C@](N)(C)O",
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"H[C@](O)(N)C",
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"C[C@](H)(N)O",
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"N[C@](H)(O)C",
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"O[C@](H)(C)N",
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"O[C@](N)(H)C",
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"C[C@](O)(H)N",
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"N[C@](C)(H)O",
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"N[C@](O)(C)H",
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"O[C@](C)(N)H",
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"C[C@](N)(O)H",
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]
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I = [ # implicit patterns (achiral)
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"[CH](C)(N)O",
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"[CH](N)(O)C",
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"[CH](O)(C)N",
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"C[CH](N)O",
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"N[CH](O)C",
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"O[CH](C)N",
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]
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X = [ # explicit patterns (achiral)
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"HC(C)(N)O",
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"HC(N)(O)C",
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"HC(O)(C)N",
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"CC(H)(O)N",
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"NC(H)(C)O",
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"OC(H)(N)C",
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"OC(N)(C)H",
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"CC(O)(N)H",
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"NC(C)(O)H",
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"NC(O)(H)C",
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"OC(C)(H)N",
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"CC(N)(H)O",
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]
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# print
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PIS = map(lambda x:ch.insert_pattern_string(x),IS)
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PXS = map(lambda x:ch.insert_pattern_string(x),XS)
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for a in range(0,len(PIS)):
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print IS[a],ch.pattern_get_string(PIS[a])
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for a in range(0,len(PXS)):
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print XS[a],ch.pattern_get_string(PXS[a])
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PIR = map(lambda x:ch.insert_pattern_string(x),IR)
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PXR = map(lambda x:ch.insert_pattern_string(x),XR)
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for a in range(0,len(PIR)):
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print IR[a],ch.pattern_get_string(PIR[a])
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for a in range(0,len(PXR)):
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print XR[a],ch.pattern_get_string(PXR[a])
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PI = map(lambda x:ch.insert_pattern_string(x),I)
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PX = map(lambda x:ch.insert_pattern_string(x),X)
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for a in range(0,len(PI)):
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print I[a],ch.pattern_get_string(PI[a])
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for a in range(0,len(PX)):
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print X[a],ch.pattern_get_string(PX[a])
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