theozh
  • Member for 2 years, 6 months
  • Last seen more than a month ago
Substructure search with RDKit
Accepted answer
4 votes

The following looks like a solution, unless anybody disproves it. Thank you @Unskilled, for pointing me in the right direction. If you use structure 1 with smiles_1a: C12=CC=CC=C1C3=CC=CC4=C3C2=CC=...

View answer
How to convert Gaussian input file .gjf to SMILES?
3 votes

To summarize my learnings from the comments (thank you all): It's probably not a good idea to use a Gaussian input file (.gjf) and trying to create a SMILES out of it. It apparently could happen that ...

View answer