Set-set comparison of chemicals

• similarity

Filter out organometallic compounds using pybel?

• pybel
• openbabel

Best substructure mining tool?

• graphmining

How do I get compound structures, in SMILES, from MeSH id?

How can I calculate the SMILES with no stereochemistry in Pybel?

• stereochemistry
• pybel

Drug approval dates?

• databases
• approval

DrugBank's chemical taxonomy tree? (and comparison to ChEBI's chemical entities)

• drugbank

How to map CAS numbers to ATC codes?

• atc

How to do a 3D flexible molecular superposition?

• superposition

STITCH and, for instance, DrugBank consistency on protein interactions?

• stitch
• drugbank

Directed Acyclic Graph of structural patterns

• fingerprints

Would a chemoinformatician trust on STITCH protein-chemical interactions?

Normalize ligand protonation with Pybel

• pybel