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Describe the bug Using the current master branch, double bonds in aromatic rings are often drawn on the outer side rather than on the inner side.
master
To Reproduce Build RDKit from the current master branch, then:
from rdkit import Chem Chem.MolFromMolBlock(""" RDKit 2D 10 10 0 1 0 0 0 0 0 0999 V2000 -1.7411 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 0.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 1.6065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.1775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 0.8920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 8 1 0 7 8 1 0 8 9 1 0 8 10 1 0 M END """)
or
Chem.MolFromSmiles("c1cccn1C")
Expected behavior Released RDKit yields respectively:
Screenshots Master RDKit yield respectivelys:
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered:
fixes rdkit#3744
82627e3
b78ff8f
Fixes #3744 (#3748)
2c285c2
* fixes #3744 * added a unit test * fix by stopping with the unnecessary copies Co-authored-by: greg landrum <greg.landrum@gmail.com>
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Describe the bug
Using the current
master
branch, double bonds in aromatic rings are often drawn on the outer side rather than on the inner side.To Reproduce
Build RDKit from the current
master
branch, then:or
Expected behavior
Released RDKit yields respectively:
Screenshots
Master RDKit yield respectivelys:
Configuration (please complete the following information):
master
branchmaster
The text was updated successfully, but these errors were encountered: