In a series of blog posts I will attempt to solve all 18 CTR tasks, and use this post to keep track of the coverage. The currently listed tasks are given in the below list, and link to the tasks description wiki page, where I will upload my solution. As I will use the solutions also as a chapter in my Groovy Cheminformatics with the Chemistry Development Kit book, I will use Groovy as the programming language. I will also create one blog post for each solution, giving details.
The CTR tasks:
- Read an SD file and list the heavy atom counts (solution)
- Read a SMILES file and list the number of rings (solution)
- Convert a SMILES string to canonical SMILES (solution)
- Working with SD tag data (solution)
- Detect and report SMILES and SDF parsing errors
- Report how many SD file records are within a certain molecular weight range
- Convert SMILES file to SD file
- Report the similarity between two structures (solution)
- Find the 10 nearest neighbors in a data set
- Depict a compound as an image (solution)
- Highlight a substructure in the depiction (solution)
- Align the depiction using a fixed substructure
- Unique SMARTS matches against a SMILES string (solution)
- Calculate TPSA
- Find the graph diameter
- Break rotatable bonds and report the fragments
- Perform a substructure search on SDF file and report the number of false positives
- Change stereochemistry of certain atoms in SMILES file
