Dear all,
I was trying to remove salts + neutralize several structures:
O.[K+].NC(=O)C1=NC(=N[N-]1)C1=CC=CC(=C1)C1=CC(F)=CC=C1OCC(F)(F)C(F)(F)F
-->remove salts-->
NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1
--> neutralize-->
NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[nH]1
The minuses appear front of the "c"s.
I guess it is considered as bonds everywhere.
When canonicalizing them in RDKit they dont change, but OpenBabel does for
example.
Fc1ccc(c(c1)c1cccc(c1)c1n[nH]c(n1)C(=O)N)OCC(C(F)(F)F)(F)F
Might it cause problems anywhere?
KR
--
Mario Lovrić
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