Set of chemoinformatics tools to perform operations such as finding the canonical representations of compounds or fingerprinting them. Implemented as python package with commandline interface and webserver with JSON API. A client for the R programming language is also included.
Documentation for all components can be found at https://labsyspharm.github.io/lsp-cheminformatics/.
RDKit is used for fingerprinting, chemical similarity calculations and substructure searches. MolVS is used for molecule validation and standardization. Commercial availability information is obtained from ZINC.
This work was supported by NIH grants U54-HL127365, U24-DK116204 and U54-HL127624.