rapodaca / dialect

Documenting a subset of the SMILES language.
MIT License
13 stars 0 forks source link

Pruning section should present necessary conditions #41

Closed rapodaca closed 2 years ago

rapodaca commented 2 years ago

An atom must be pruned if its subvalence is zero. If the atom's charge is non-zero, the default valences for the isoelectronic element are used to compute subvalence. If there are no such target valences (e.g., [c+2]), an error must be generated. Writers must not write such atoms.