From c194fcc98a19629dea112d502468e588005a1ebd Mon Sep 17 00:00:00 2001 From: MoenMi Date: Mon, 9 Mar 2026 13:09:15 -0500 Subject: [PATCH 1/2] docs: Add CITATION.cff --- CITATION.cff | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) create mode 100644 CITATION.cff diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000..9d62976 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,20 @@ +cff-version: 1.2.0 +message: "If you use this repository, please cite the following article." +title: "Chemical Space Network Tutorial" +type: software +preferred-citation: + type: article + title: "Visualizing chemical space networks with RDKit and NetworkX" + authors: + - family-names: Scalfani + given-names: Vincent F. + - family-names: Patel + given-names: Vishank D. + - family-names: Fernandez + given-names: Avery M. + journal: "Journal of Cheminformatics" + year: 2022 + volume: 14 + issue: 1 + start: 87 + publisher: Springer From 713f9a7b1613dcb132ce49341342f001ab488f44 Mon Sep 17 00:00:00 2001 From: MoenMi Date: Mon, 9 Mar 2026 16:53:29 -0500 Subject: [PATCH 2/2] docs: Add DOI --- CITATION.cff | 2 ++ README.md | 3 ++- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/CITATION.cff b/CITATION.cff index 9d62976..9b2f32a 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -13,6 +13,8 @@ preferred-citation: - family-names: Fernandez given-names: Avery M. journal: "Journal of Cheminformatics" + url: "https://doi.org/10.1186/s13321-022-00664-x" + doi: "10.1186/s13321-022-00664-x" year: 2022 volume: 14 issue: 1 diff --git a/README.md b/README.md index 52e5b6a..f426c2b 100644 --- a/README.md +++ b/README.md @@ -10,6 +10,8 @@ Scalfani, V.F., Patel, V.D. & Fernandez, A.M. Visualizing chemical space network title={Visualizing chemical space networks with RDKit and NetworkX}, author={Scalfani, Vincent F and Patel, Vishank D and Fernandez, Avery M}, journal={Journal of Cheminformatics}, + url={https://doi.org/10.1186/s13321-022-00664-x}, + doi={10.1186/s13321-022-00664-x}, volume={14}, number={1}, pages={87}, @@ -31,4 +33,3 @@ Approximate run times for the `CSN_calculations_lessMem.py` script: | 12th generation Intel Core i9, 64 GB RAM | 22 | 25 min | | Raspberry Pi 5, 8 GB RAM | 3 | 3 hours | | Raspberry Pi 400, 4 GB RAM | 3 | 5 hours | -