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.http://rdkit.blogspot.com/2013/12/using-allchemconstrainedembed.htmlhttp://rdkit.blogspot.com/2019/01/more-on-constrained-embedding.html 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”

Advertisement