zedrian / crv

Chromatography results verifier

CRV

Chromatography results verifier

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Requirements

• Python 3 with installed pandas package
• CFM-ID executables (cfm-id.exe and others) that should be placed in cfm-id folder

TODO

• it's necessary to show SMILE for all found fragments
• provide mechanism of chemical elements' selection for mass check
• provide mechanism for database generation (using SMILEs and cfm-predict)
• provide full-power work with database: initialization, add / remove elements, data analysis (searching for common and unique fragments)
• implement per-compound analysis (from sample to sample)

N.B.

• empty lines in all-compounds.csv are possible and it's okay
• script should be able to work with both folder and folder-with-folders
• cfm-annotate can be used for generating SMILEs for fragments (in addition to cfm-predict)
• cfm-id should be more effective than cfm-id-precomputed, but needs correct training model with cfm-train