Dear all,
I wrote some time ago about adding 3D coordinates to atoms in a molecule
that was created from an InChI string.
The conversion of the molecule to InChI dis not produce the initial
InChI due to the presence of an intracyclic double bond.
I face them same problem with the generation of 2D coordinates:
inchi_initial =
"InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6-,14-7+/t17-,19-/m1/s1"
m = Chem.MolFromInchi(inchi_initial)
AllChem.Compute2DCoords(m)
inchi_final = Chem.MolToInchi(m)
print(inchi_initial)
print(inchi_final)
print(inchi_initial == inchi_final) # returns False
Is there something I can do to avoid this?
The difference between the initial and final InChI strings is in the
geometry of the double bonds.
All the best,
Jean-Marc
--
Jean-Marc Nuzillard
Directeur de Recherches au CNRS
Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
Tel : 03 26 91 82 10
Fax : 03 26 91 31 66
http://www.univ-reims.fr/ICMR
http://eos.univ-reims.fr/LSD/CSNteam.html
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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