ZINC15 RECAP core fragmentation output
收藏NIAID Data Ecosystem2026-03-13 收录
下载链接：
https://zenodo.org/record/6562817
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资源简介：
uwashed.zip --- washed molecules from ZINC15 mapping non-stereochemical SMILES to ZINC IDs.
frags.zip --- fragmented molecules
ViSAS - Example - Full.knwf ---- a KNIME workflow with an exemplary implementation of ViSAS
Consider that the folders were split for uploading. Before using any of our scripts, please join the corresponding folders after downloading.
The fragmentation procedure followed conforms to the one published by Naveja et al., 2019: doi: 10.1186/s13321-019-0380-5
Please cite the publication above should you use this data. Alternatively, we expect to publish in short a paper on this dataset.
创建时间：
2022-06-28
