I have calculated MACCSFP (166) using padel-descriptor (CDK). Now i have top 20 MACCS for my dataset. I want to know the exact structure of each selected MACCS in SMART defination.
I have calculated MACCSFP (166) using padel-descriptor (CDK). Now i have top 20 MACCS for my dataset. I want to know the exact structure of each selected MACCS in SMART defination.