Constrain Embedding with MCS as a core #RDKit #Chemoinformatics

Recently I’m struggling to generate 3D structure with RDKit. I would like to generate constrained 3D structure of target molecule with reference molecule. You know, there are very nice articles are found in RDKit blog site. URLs are below. These posts are describing how to use ConstrainedEmbed and EmbedMolecule with coorMaps option. ConstrainedEmbed method. RegardingContinue reading “Constrain Embedding with MCS as a core #RDKit #Chemoinformatics”