CDXML Parser does not preserve information about bond wedging #6462
Comments
greglandrum
added a commit
to greglandrum/rdkit
that referenced
this issue
Jun 14, 2023
greglandrum
added a commit
that referenced
this issue
Jun 15, 2023
* Scale bonds, make the Wedge detection cleaner, add more tests * Readd comment * Use document bond length * Adds roundtrip test through a molblock * a bit of cleanup * change expected results for a bogus structure add a non-ambiguous version of it * fixes #6462 * document incompatibility --------- Co-authored-by: Brian Kelley <bkelley@relaytx.com>
greglandrum
added a commit
that referenced
this issue
Aug 17, 2023
* Scale bonds, make the Wedge detection cleaner, add more tests * Readd comment * Use document bond length * Adds roundtrip test through a molblock * a bit of cleanup * change expected results for a bogus structure add a non-ambiguous version of it * fixes #6462 * document incompatibility --------- Co-authored-by: Brian Kelley <bkelley@relaytx.com>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Wedged or dashed bonds from mol files have the property
_MolFileBondCfgor_MolFileBondStereoset. This allows us to restore the original wedging if desired.This information is not stored by the CDXML parser, but it should be
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered: