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