SMSD/CITATION.cff at master · asad/SMSD · GitHub

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cff-version: 1.2.0
title: "SMSD Pro: Small Molecule Subgraph Detector"
message: "If you use this software, please cite it using the metadata from this file."
type: software
license: Apache-2.0
version: 6.11.0
date-released: "2026-04-04"
url: "https://github.com/asad/SMSD"
repository-code: "https://github.com/asad/SMSD"

authors:
  - given-names: Syed Asad
    family-names: Rahman
    email: asad.rahman@bioinceptionlabs.com
    affiliation: BioInception PVT LTD
    orcid: "https://orcid.org/0000-0003-2049-3307"

preferred-citation:
  type: article
  title: "SMSD Pro: Coverage-Driven, Tautomer-Aware Maximum Common Substructure Search"
  authors:
    - given-names: Syed Asad
      family-names: Rahman
      affiliation: BioInception PVT LTD
      orcid: "https://orcid.org/0000-0003-2049-3307"
  year: 2025
  doi: "10.26434/chemrxiv.15001534"
  url: "https://doi.org/10.26434/chemrxiv.15001534/v1"

references:
  - type: article
    title: "Small Molecule Subgraph Detector (SMSD) toolkit"
    authors:
      - given-names: Syed Asad
        family-names: Rahman
      - given-names: Matthew
        family-names: Bashton
      - given-names: Gemma L.
        family-names: Holliday
      - given-names: Rainer
        family-names: Schrader
      - given-names: Janet M.
        family-names: Thornton
    journal: "Journal of Cheminformatics"
    volume: 1
    issue: 1
    start: 12
    year: 2009
    doi: "10.1186/1758-2946-1-12"

keywords:
  - cheminformatics
  - maximum common substructure
  - substructure search
  - molecular fingerprints
  - graph isomorphism
  - tautomer matching
  - ECFP
  - FCFP