Created
May 6, 2016 09:38
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smiles = "CCCC" | |
subst = ["F","Cl"] | |
l = list(smiles) | |
print l | |
s = "" | |
print l[1]+l[2]+l[3] | |
for i in range(len(subst)): | |
x = subst[i] | |
for j in range(len(subst)): | |
y = subst[i] | |
if j>=i: | |
print x+smiles+y | |
for i in range(len(l)): | |
s = s + l[i] | |
print s |
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x = "CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35" | |
words = x.split("N") | |
print words | |
print words[0]+"[N@H+]"+words[1] |
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