chemforms


Vector with character strings of exemplary chemical formulas (pesticides, pharmaceuticals)


datasets

Fast and very memory-efficient calculation of isotope patterns,
subsequent convolution to theoretical envelopes (profiles) plus valley
detection and centroidization or intensoid calculation. Batch processing,
resolution interpolation, wrapper, adduct calculations and molecular
formula parsing.

Martin Loos

chemforms: Set of exemplary chemical formulas for small molecules.

Description

Usage

Arguments

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Examples