Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Combined bond query + topology query not correctly parsed from CTAB #269

Closed
greglandrum opened this issue May 23, 2014 · 0 comments
Closed

Combined bond query + topology query not correctly parsed from CTAB #269

greglandrum opened this issue May 23, 2014 · 0 comments
Assignees
@greglandrum
Labels
bug
Milestone
2014_09_1

Comments

@greglandrum
Copy link
Member 

In [10]: m2 = Chem.MolFromMolBlock("""
  Mrv0541 05231407502D          

  2  1  0  0  0  0            999 V2000
   -1.9152    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  5  0  0  1  0
M  END
""")

In [11]: print m2.GetBondWithIdx(0).DescribeQuery()
BondAnd
  BondOrder 0 = val
  BondInRing 1 = val


In [12]: print Chem.MolToSmarts(m2)
[#6]&@[#6]
@greglandrum greglandrum added this to the 2014_09_1 milestone May 23, 2014
@greglandrum greglandrum self-assigned this May 23, 2014
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@greglandrum greglandrum

Labels
bug
Projects
None yet
Milestone
2014_09_1
Development

No branches or pull requests
1 participant
@greglandrum