“A SMILES string is a way to represent a 2D molecular graph as a 1D string. In most cases there...Convert a SMILES string to canonical SMILES
“Use the toolkit's preferred comparison method to compare two different molecules for similarity...Report the similarity between two structures
“Ertl, Rohde, and Selzer (J. Med. Chem., 43:3714-3717, 2000) published an algorithm for fast...Calculate TPSA
“Convert a SMILES file (yet to be determined) into an SD file. The conversion must do its best to...Convert SMILES file to SD file
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“Almost every cheminformatics toolkit uses a graph model based on the valance bond model of...Find the graph diameter
Pages in category "Cactvs/Python"
The following 15 pages are in this category, out of 15 total.