Open schatzsc opened 2 years ago
@schatzsc, can you elaborate on what you did to obtain the middle and bottom figures? What was the sequence of steps resulting in those figures?
Test was run with tautomer.py
from
https://github.com/schatzsc/TUCAN_playground/blob/main/tautomer.py
Functions run on both graphs after output of top figure from that file were:
set_hydrogens_count(m1_sorted)
prune_hydrogens(m1_sorted)
nx.is_isomorphic(m1_sorted, m2_sorted)
lines 68, 91, and 111 of tautomer.py
for drawing
favipiravir_1.mol
and favipiravir_2.mol
input files now uploaded to \test\molfiles together with two more tests for tautomerism, amino_acid_1/2.mol
and tautomer1_amide.mol
vs. tautomer2_enol.mol
It seems that, in order to reproduce the bug, we'd need access to code that's currently not in this repository. Closing this for the moment since I cannot access https://github.com/schatzsc/TUCAN_playground, it seems to be private or gone.
I sent you an invitation to my "TUCAN_playground" but it possibly expired during holidays, so just send it again - can you access it now?
When I try to compare the two "hydrogen-pruned" versions of favipiravir, the canonicalization mixes up the two ring nitrogen atoms, which also hampers with the new tautomer-detection routine I am now working on:
favipiravir_1.mol ChemDraw08042201242D
0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 15 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.071706 -0.206250 0.000000 0 M V30 2 C -1.071706 -1.031250 0.000000 0 M V30 3 N -0.357235 -1.443750 0.000000 0 M V30 4 C 0.357235 -1.031250 0.000000 0 M V30 5 C 0.357235 -0.206250 0.000000 0 M V30 6 N -0.357235 0.206250 0.000000 0 M V30 7 F -1.786177 0.206250 0.000000 0 M V30 8 H -1.786177 -1.443750 0.000000 0 M V30 9 O 1.071706 -1.443750 0.000000 0 M V30 10 C 1.071706 0.206250 0.000000 0 M V30 11 H 1.786177 -1.031250 0.000000 0 M V30 12 O 1.786177 -0.206250 0.000000 0 M V30 13 N 1.071706 1.031250 0.000000 0 M V30 14 H 1.786177 1.443750 0.000000 0 M V30 15 H 0.357235 1.443750 0.000000 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 1 7 M V30 8 1 2 8 M V30 9 1 4 9 M V30 10 1 5 10 M V30 11 1 9 11 M V30 12 2 10 12 M V30 13 1 10 13 M V30 14 1 13 14 M V30 15 1 13 15 M V30 END BOND M V30 END CTAB M END