Atomic fragment-based descriptor test data
收藏DataCite Commons2020-09-05 更新2024-07-25 收录
下载链接：
https://figshare.com/articles/dataset/Atomic_fragment_based_descriptor_test_data/157265/1
下载链接
链接失效反馈官方服务：
资源简介：
Test data set and its corresponding descriptor values for the atomic descriptors described in the paper "Enrichment of True Positives from Structural Alerts Through the Use of Novel Atomic Fragment Based Descriptors" by Anthony Long and Patrik Rydberg. The molecules in test.smi have been used with the java-code published and output printed to a csv file. The atom numbering are consecutive according to the SMILES strings.
提供机构：
figshare
创建时间：
2016-01-11
