No packages match
mssearchr - Library Search Against Electron Ionization Mass Spectral Databases
Perform library searches against electron ionization mass spectral databases using either the API provided by 'MS Search' software (<https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nistlibs>) or custom implementations of the Identity and Similarity algorithms.
Last updated
cpp
3.30 score 4 stars 2 scripts 188 downloadsrdkitpyr - Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'
A task-oriented R interface to the 'RDKit' <https://www.rdkit.org> library through its 'Python' API via 'reticulate'. The package offers high-level cheminformatics functionality, including molecule parsing, descriptor calculation, and fingerprint generation without replicating the native structure of 'RDKit'.
Last updated
3.00 score 1 stars 454 downloads