“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
“The input file is SD file from the benzodiazepine data set, available directly from . Every...Working with SD tag data
“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
“Use the toolkit's preferred comparison method to compare two different molecules for similarity...Report the similarity between two structures
“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“This task uses the toolkit appropriate way of computing molecular similarities to find the 10...Find the 10 nearest neighbors in a data set
“Ertl, Rohde, and Selzer (J. Med. Chem., 43:3714-3717, 2000) published an algorithm for fast...Calculate TPSA
Pages in category "Cactvs/Python"
The following 15 pages are in this category, out of 15 total.