Query

Query the assembly index database or compute in real-time. Choose whether you want to look up a molecule (by InChI, SMILES, or MOL file) or compute the assembly index of an arbitrary string.

Input an InChI String

Try an example: InChI=1S/C13H17N/c1-11-3-6-13(7-4-11)8-5-12(2)9-10-14/h3-4,6-7,12H,5,8-9H2,1-2H3

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

Input a String

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