Loading...
MET: a Java package for fast molecule equivalence testing
An important task in cheminformatics is to test whether two molecules are equivalent with respect to their 2D structure. Mathematically, this amounts to solving the graph isomorphism problem for labelled graphs. In this paper, we present an approach which exploits chemical properties and the local n...
Na minha lista:
| Udgivet i: | J Cheminform |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Springer International Publishing
2020
|
| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7745470/ https://ncbi.nlm.nih.gov/pubmed/33334379 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-020-00480-1 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|