Implementation of enhanced stereochemistry #185
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This pull request is related to issue #172, the implementation of enhanced stereochemistry. For this the InChI is supposed to be extended, so that the absolute, relative and racemic configurations, together with their corresponding atom number information, are shown in the InChI. Furthermore, the /t-layer and /m-layer have to be adjusted accordingly. E.g.:
Current InChI=1S/C7H14BrClO/c1-5(9)3-7(8)4-6(2)10/h5-7,10H,3-4H2,1-2H3/t5-,6+,7-/m1/s1
Expected InChI=1S/C7H14BrClO/c1-5(9)3-7(8)4-6(2)10/h5-7,10H,3-4H2,1-2H3/t5-,6-,7-/m1/s1(5)2(7)3(6)
If available, the necessary information about the atom information and their relation to the configuration can be pulled from a MOL v3 file:
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(2 16 17)
M V30 MDLV30/STEREL2 ATOMS=(1 5)
M V30 MDLV30/STEREL1 ATOMS=(2 7 6)
M V30 MDLV30/STERAC2 ATOMS=(2 15 14)
M V30 MDLV30/STERAC1 ATOMS=(1 18)
M V30 END COLLECTION
This extension uses the proposal created on 20-07-2022 by the InChI Extended Stereochemistry task group as reference.