“For each record from the benzodiazepine file, print the total number of heavy atoms in each...Heavy atom counts from an SD file
“Ertl, Rohde, and Selzer (J. Med. Chem., 43:3714-3717, 2000) published an algorithm for fast...Calculate TPSA
“The goals of this task are to show how to read molecules from a SMILES file and how to get the...Ring counts in a SMILES file
“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
Pages in category "Cactvs/Python"
The following 15 pages are in this category, out of 15 total.