From 3380401387873e826a81454ab22ab452dca41ae9 Mon Sep 17 00:00:00 2001 From: Ryan-Rhys Griffiths Date: Fri, 11 Oct 2024 11:14:51 -0700 Subject: [PATCH] Adding README.md to Describe the SMILES String Kernel --- gauche/kernels/string_kernels/README.md | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 gauche/kernels/string_kernels/README.md diff --git a/gauche/kernels/string_kernels/README.md b/gauche/kernels/string_kernels/README.md new file mode 100644 index 0000000..5e5326f --- /dev/null +++ b/gauche/kernels/string_kernels/README.md @@ -0,0 +1,5 @@ +It should be noted that the SMILES string kernel from [1] is implemented in the notebooks as "bag-of-SMILES" and "bag-of-amino-acids" for molecules and proteins respectively. + +__**References**__ + +[1] D-S Cao, J-C Zhao, Y-N Yang, C-X Zhao, J Yan, S Liu, Q-N Hu, Q-S Xu, and Y-Z Liang. [In silico toxicity prediction by support vector machine and SMILES representation-based string kernel](https://pubmed.ncbi.nlm.nih.gov/22224501/). SAR and QSAR in Environmental Research, 2012.