Assignment and canonisation

cheminfo / eln-docs

Documentation of ELN

https://docs.c6h6.org/docs/

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Assignment and canonisation #20

Closed lpatiny closed 3 years ago

lpatiny commented 3 years ago

Prediciton -> atom number assignment

Numérotation par rapport à un molfile canonique

1H -> load molfile -> add missing H -> add missing stereochemistry

Algorithme: HOSE code based on nmrshiftdb.

The Hierarchically Ordered Spherical description of Environment (HOSE) code method describe the chemical environment of the atom by layers like onion peels

louisefoltzerdecian commented 3 years ago

Fixed