Query v5

assemblycpp-v5 backend — this page queries the database first, then computes assembly indices in real-time using the C++ v5 implementation if no result is found. Results are automatically added to the database after computation.

We support InChI strings, MOL files, and SMILES strings. Other identifiers are not supported. Resources for conversion: PubChem or their molecule sketching tool.

Input an InChI String

Try an example: InChI=1S/C11H14N2O/c12-11(13-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10,14H,3,5,7H2,(H2,12,13)

Upload a Mol File

Try an example: thymine.mol

Input a SMILES String

Try an example: CC1(C)CC(O)CC(C2=CC=CC=C2)C1

Computing MA Locally

The assembly index algorithm powering this page is available as an open-source C++ library. You can run computations locally on your own molecules without any size or rate limits:

  croningroup/public/assemblycpp-public

Citing this work

If you use the data provided here, please cite this work using the following publication:

Rapid Exploration of the Assembly Chemical Space of Molecular Graphs, Ian Seet, Keith Y. Patarroyo, Gage Siebert, Sara I. Walker, and Leroy Cronin, Journal of Chemical Information and Modeling, 2025, 65, (24), 13203–13214.


BibTeX:

@article{seet2025rapid,
  title={Rapid exploration of the assembly chemical space of molecular graphs},
  author={Seet, Ian and Patarroyo, Keith Y and Siebert, Gage and Walker, Sara I and Cronin, Leroy},
  journal={Journal of Chemical Information and Modeling},
  volume={65},
  number={24},
  pages={13203--13214},
  year={2025},
  publisher={ACS Publications}
}

Developed by Dr. Cole Mathis, Keith Y. Patarroyo, Professor Lee Cronin, and the Croninlab CroninGroup