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资源简介：
Using ChemDraw to draw out Markush structure and R fragments
应用场景：
创建时间：
2015-05-13
相关数据集
PC9 dataset dictionnary with SMILES and ECFP4 connectivity score
JSON file of python dictionnary. Key: SMILES, value: dict {'HAC' # number of heavy atoms, 'swscore_ChEMBL' # % of ECFP4 of the molecule that belong to ChEMBL, 'swscore_ZINC' # % of ECFP4 of the molecu
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MOESM6 of Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics
Additional file 6. Reaction template output for the RMG database analysis.
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2-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxaline
This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc
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MOESM6 of High-quality and universal empirical atomic charges for chemoinformatics applications
Additional file 6: Charge details. Values of partial atomic charges (represented as tables and as graphs) for all tested EEM parameter sets on the testset.
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Additional file 4 of Zombie cheminformatics: extraction and conversion of Wiswesser Line Notation (WLN) from chemical documents
Additional file 4. chemspider.tsv (WLN:SMILES extracted from ChemSpider).
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