Ranked set of 4096 most frequent atom pairs observed in the compound collection from DrugBank with a MW < 1000. Their atom pairs were generated with the sdf2ap function. The provided data frame is sorted row-wise by atom pair frequency and only the 4096 most frequent atom pairs are included. This data set can be used as predefined atom pair selection when computing atom pair fingerprints with the desc2fp function.
● Data Source:
BioConductor
● Keywords: datasets
● Alias: apfp
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Atom pairs for 100 molecules stored in sdfsample.
● Data Source:
BioConductor
● Keywords: datasets
● Alias: apset
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Data frame with atom names, symbols, standard atomic weights, group number and period number.
● Data Source:
BioConductor
● Keywords: datasets
● Alias: atomprop
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Data frame with bit positions and substructure specifications.
● Data Source:
BioConductor
● Keywords: datasets
● Alias: pubchemFPencoding
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First 100 compounds from PubChem SD file: Compound_00650001_00675000.sdf.gz
● Data Source:
BioConductor
● Keywords: datasets
● Alias: sdfsample
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First 100 compounds from PubChem SD file (Compound_00650001_00675000.sdf.gz) converted to SMILES format
● Data Source:
BioConductor
● Keywords: datasets
● Alias: smisample
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providing 
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