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atomic valence of O atom inconsistent with RDkit #34

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XinChenQC opened this issue Mar 9, 2022 · 2 comments
Open

atomic valence of O atom inconsistent with RDkit #34

XinChenQC opened this issue Mar 9, 2022 · 2 comments

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@XinChenQC
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Line 56 in xyz2mol.py:
atomic_valence[8] = [2,1,3]

That will cause failure in parse some structures. I suggest remove 3 from the allowed valence list.

Complain from RDkit.
[16:14:52] Explicit valence for atom # 1 O, 3, is greater than permitted

@jhjensen2
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I need a specific example

@XinChenQC
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XinChenQC commented Mar 10, 2022

13
O=[C]c1ccccc1,C7H5O1
C 60.148399 7.311 88.774498
O 59.610699 6.74176 89.587196
C 60.923199 8.0155 87.707703
C 60.375198 9.24672 87.064796
C 62.044102 7.49395 86.800697
C 60.619598 9.44654 85.701401
H 59.479 9.73245 87.510902
C 62.485901 7.61041 85.430702
H 62.7295 6.5795 87.050499
C 61.491798 8.55076 85.024101
H 60.237099 10.4347 85.086403
H 63.136501 6.94037 85.061996
H 61.661701 8.82767 83.954803

This is a twisted structure from ReaxFF simulation.

python xyz2mol.py ***.xyz --no-charged-fragments --use-huckel

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