Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
By Nadine Schneider, Roger A. Sayle, Gregory A. Landrum. 2015
131 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Spectroscopy
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Computational Theory and Mathematics
- Heng Ji
- Tuan Manh Lai
- Laurianne David
- Ola Engkvist
- Garrett Honke
- Carl N. Edwards
- Amol Thakkar
- Rocío Mercado
In Spectroscopy
- Heng Ji
- Tuan Manh Lai
- Laurianne David
- Ola Engkvist
- Garrett Honke
- Carl N. Edwards
- Amol Thakkar
- Rocío Mercado
Citations in the corpus
- Translation between Molecules and Natural Language (2022, methodology): “MACCS (Durant et al., 2002), RDK (Schneider et al., 2015), and Morgan (Rogers and Hahn, 2010) are each fingerprinting methods for molecules.”
- Molecular representations in AI-driven drug discovery: a review and practical guide (2020, methodology): “To avoid conflicting SMILES representations for the same molecule, a unique SMILES can be designated, and several canonicalization methods exist to this end [38, 52, 53].”