“Use the toolkit's preferred comparison method to compare two different molecules for similarity...Report the similarity between two structures
“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
“Run a SMILES file containing multiple structures. Perform a substructure match of a query SMILES...Change stereochemistry of certain atoms in SMILES 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
Pages in category "Indigo/C++"
The following 6 pages are in this category, out of 6 total.