Publicly available chemical information
including structures, chemical names, chemical synonyms, database
identifiers, molecular masses, XlogP and proton-donor/acceptor data
were downloaded from different databases and combined into a single
internal repository for compound-specific, structure-based cross
references. Molfile (SDF) to InChI code converters (vs. 1.0.2) and
InChI code to InChI key converters were integrated into the tool
set to allow any type of query access, e.g. by chemical names,
structures, database identifiers. For data storage and retrieval we
are using a PostgresSQL database.
This database allows executing queries at far higher speed compared to web-based applications that query external repositories in real time. For accessibility we use a web GUI and a soap-based application-programming interface was implemented for automated access.